Molecule Details

SIM-DEM-5935bd74-5 View Submission
CS(=O)(=O)NCCN1CCCC2C=C(S(N)(=O)=O)C=CC21
Molecular Properties
SMILES:
CS(=O)(=O)NCCN1CCCC2C=C(S(N)(=O)=O)C=CC21
MW: 335.451
Fraction sp3: 0.67
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 109.57
cLogP: -0.641599999999998
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated double bonds (3)

Filter88_ene_sulfone

Hetero_hetero

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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CC(=O)NCCN1CCCC2C=C(S(N)(=O)=O)C=CC21

SIM-DEM-5935bd74-6
0.712

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NS(=O)(=O)C1=CC2C(C=C1)CCCN2CN1CCC(=O)CC1

CAM-STU-3ef21e73-2
0.349

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CC(=O)NCCN1C=CC2C=C(S(N)(=O)=O)C=CC21

SIM-DEM-5935bd74-8
0.325

View
NC1CC(=O)C(S(N)(=O)=O)CN1CN1CCCC2C=CC(S(N)(=O)=O)=CC21

CAM-WAB-d3b4be56-1
0.322

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CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21

DUN-NEW-f8ce3686-14
0.294

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CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21

SIM-DEM-5935bd74-7
0.272

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CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-abcbce68-1
0.261

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CS(=O)(=O)NCC[C@H]1CCCCN1CC(=O)Nc1cccnc1

BEN-DND-362d364a-10
0.242

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.233

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CS(=O)(=O)NCCc1ccc(C(=N)N)cc1

MAK-UNK-27459e11-16
0.230

View
CS(=O)(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-2
0.229

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.229

View
CC(CCCc1ccc(S(N)(=O)=O)cc1)C(CCCNS(C)(=O)=O)C(=O)NC1=CN=C2C=CC=CC12

WAL-WAB-9cbe20c2-1
0.228

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CS(=O)(=O)NCCc1cccc(C(=N)N)c1

MAK-UNK-27459e11-15
0.225

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CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.224

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CS(=O)(=O)NCCc1cccc(CC(=N)N)c1

MAK-UNK-27459e11-10
0.222

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CS(=O)(=O)NCCc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)cc1

MAK-UNK-8145c7a0-12
0.216

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CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.214

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CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1

PET-SGC-85e821e4-1
0.212

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.211

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CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.211

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CS(=O)(=O)NCc1ccc(Cl)cc1C1CCCN(c2cncc3ccccc23)C1=O

ALP-UNI-58319883-1
0.209

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.207

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CS(=O)(=O)NCCc1cccc2c3c([nH]c12)CN(S(C)(=O)=O)CC3

ELE-IMP-dfb36048-4
0.206

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.205

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CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-5
0.205

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CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

PET-SGC-85e821e4-2
0.205

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CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-1
0.205

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C=CC(=O)N1CCN(Cc2cccc3c(CCNS(C)(=O)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-7
0.204

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CS(=O)(=O)NCCc1cc(Cl)cc2cc(S(N)(=O)=O)[nH]c12

BEN-DND-362d364a-9
0.202

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N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1

SAD-SAT-89668ff1-6
0.202

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CC(NC(=O)CCl)c1cc(Cl)cc(CC2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-5
0.202

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CC(NC(=O)CCl)c1cc(Cl)cc(C(=O)C2C=CC(S(N)(=O)=O)=C2)c1

DAV-CRI-14a23e73-6
0.202

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.202

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CN1CCN(C(=O)CC2(NC(=O)NC3CC3)CN=C3N=CC=CC32)C(CCNS(C)(=O)=O)C1

JON-FRA-b98848c1-1
0.202

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.200

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.200

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CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.200

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CS(=O)(=O)NCCc1cscn1

ANT-DIA-b7f58f21-5
0.200

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CS(=O)(=O)NCCc1cccc(-c2nnc(CN3CCC=C(F)C3)s2)c1

MAK-UNK-8145c7a0-11
0.200

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CCn1cc(CCNS(C)(=O)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-3
0.198

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.198

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CS(=O)(=O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-6ed53ced-1
0.196

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.195

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.195

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CS(=O)(=O)NCCc1ccccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-10
0.194

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-d55a3c2e-2
0.194

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-3baddbb3-1
0.194

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CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

TOM-OIS-cbf37265-3
0.194

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CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-3
0.194

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CC(=O)NCCc1c[nH]c2c1CC(F)C[C@@H]2CCNS(C)(=O)=O

SAM-UNI-7fd13e32-1
0.194

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NS(=O)(=O)c1ccc(Br)c(CCN2CCCN(C(=O)CCl)CC2)c1

PED-UNI-89deb5c9-1
0.194

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.192

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COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12

ASH-UNK-40b46b30-6
0.191

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.190

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CC(=O)N1CCc2c([nH]c3c(CCNS(C)(=O)=O)cccc23)C1

ELE-IMP-dfb36048-3
0.190

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.189

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Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.189

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CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.189

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.188

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.188

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NS(=O)(=O)c1ccc(N2CCC(NC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-24
0.188

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CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.188

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CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.188

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CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.188

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1

HEI-REL-0c990a45-1
0.188

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.187

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.186

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NCCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-3
0.186

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CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12

ROB-UNI-b2e39629-2
0.186

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CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.186

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.186

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.185

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Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.185

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N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F

UNK-CYC-68f84b31-1
0.184

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.184

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O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.183

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CS(=O)(=O)NCc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

ALP-POS-df536be7-4
0.183

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.182

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CS(=O)(=O)NCCc1ccc2nc(N)sc2c1

ANT-DIA-b7f58f21-6
0.182

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-10
0.181

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

CAL-AMP-9edebd8f-1
0.181

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-2
0.181

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CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-3
0.181

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CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21

IND-SYN-058869ff-1
0.181

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CS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1

MAK-UNK-c44f4be0-4
0.180

View
CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1

PET-SGC-a9e9d4f4-1
0.180

View
CC(=O)NCCc1cnc2c(CCNS(C)(=O)=O)cc(Cl)cn12

BEN-DND-362d364a-7
0.180

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Cc1nnc(CCN2CCCc3ccc(S(N)(=O)=O)cc32)s1

PET-SGC-c4a91520-1
0.180

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Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.180

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.180

View
N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.179

View
CCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-96
0.179

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2

PAU-UNI-f4334617-1
0.179

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CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-5
0.179

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CCn1cc(CCNC(C)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-5
0.178

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CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.178

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CS(=O)(=O)NCCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-7
0.178

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Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.178

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CCN1CCC[C@H]1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-67513f76-91
0.178

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Discussion:

Contributor: Simon Wheeler, De Montfort University - Mon, 27 Apr 2020 12:17:26 +0000