Molecule Details

CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1
Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1
MW: 533.1
Fraction sp3: 0.26
HBA: 7
HBD: 1
Rotatable Bonds: 5
TPSA: 92.26
cLogP: 5.6742
Covalent Warhead:
Covalent Fragment: ✔️

Activated haloaromatics

Hetero_hetero

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1

RAM-SYN-2a37ce6c-6
0.689

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.390

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.362

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.362

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.362

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.355

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.350

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.350

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.337

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1

JAR-IMP-ed466bb3-15
0.320

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NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.315

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.312

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.311

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.308

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.283

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.269

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.254

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CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

MAR-LAB-ff9967db-1
0.252

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)s1

MAK-UNK-3f402c2b-24
0.243

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.243

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.240

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-10
0.235

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-9
0.233

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)c(O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-5
0.232

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-3
0.232

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)[C@@H](CCc2ccccc2O)C1

SAL-INS-1ea6d4ee-3
0.230

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CNC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)C

MAR-LAB-ff9967db-2
0.229

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O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O

VLA-UNK-c3e99b7a-5
0.229

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1

SAD-SAT-f2e2579e-3
0.229

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-1
0.228

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.228

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O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)Nc1cccnc1

SAD-SAT-135344c3-6
0.227

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.227

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.227

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(O)c(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-7
0.224

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O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.223

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CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-39
0.218

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.218

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CC(=O)N(C[C@H]1C[C@@H](C(=O)N(C)C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-7
0.215

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-15
0.215

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Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.214

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.214

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)C[C@@H]1Oc1ccc(F)cc1

SAL-INS-1ea6d4ee-2
0.213

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.212

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.211

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O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.211

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.210

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.210

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CC(=O)N1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CC1

KAD-UNI-877d7bed-8
0.208

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.208

View
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.206

View
CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1

VOL-CHA-cc800c76-2
0.204

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.203

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-5
0.203

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.202

View
CN(c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O

PET-UNK-09a29654-3
0.201

View
COc1cccc2sc(NC(=O)C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc3ccccc3)nc12

YUN-WES-58b0dbae-5
0.201

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(S(N)(=O)=O)cc4)cccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-2
0.200

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COc1cc(C2C(F)CN(C(=O)c3ccccn3)N=S2N)ccc1SC

JON-UNI-93996c9d-9
0.200

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CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4cccc(S(N)(=O)=O)c4)cccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-4
0.199

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COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccnc2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-25
0.199

View
NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12

SEA-TRI-f744d433-1
0.198

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CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1

WIL-UNI-d4749f31-35
0.198

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.198

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CN(c1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-09a29654-1
0.197

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O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1

EDJ-MED-2791eece-10
0.197

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NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

LON-WEI-ff7b210a-8
0.197

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NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

MAT-POS-ea426761-82
0.197

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(O)c(S(N)(=O)=O)c4)cccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-8
0.196

View
CC(C)(O)C1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1

KAD-UNI-877d7bed-11
0.196

View
CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-20
0.195

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.195

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O=C(Nc1cc(Cl)nc2ccccc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-13
0.195

View
O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.195

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(S(N)(=O)=O)c(O)c4)cccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-6
0.195

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CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1

JAR-KUA-672ec752-12
0.195

View
CS(=O)(=O)c1ccc(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cn1

KAD-UNI-877d7bed-5
0.195

View
CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.194

View
COc1cc(Cl)c(Cl)c2c1N(C(=O)Nc1cncc3ccc(C4CC4)cc13)CC2

JUL-TUD-06b2044f-77
0.194

View
Cc1nc(-c2ccccc2)c(NC(=O)C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)s1

JAR-IMP-ed466bb3-10
0.194

View
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-70
0.194

View
COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-95
0.194

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)N2CC[C@]3(CO)CCC[C@@H]23)c1

CHO-MSK-6e55470f-4
0.193

View
CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-cdc2493e-18
0.193

View
Cc1cc(CN(C)C(=O)N(C2CC2)C2CC(c3ccccc3)CN(S(C)(=O)=O)C2)no1

PET-SGC-2aaf6909-1
0.193

View
COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.192

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2C(C)C

MAT-POS-50a80394-6
0.192

View
CC1(c2ccc(CNC(=O)c3cc(C4CC4)nc4c3cnn4Cc3ccccc3)cc2)NC(=O)NC1=O

BEN-BAS-43e7cce2-1
0.192

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-3
0.191

View
Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.191

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)nc21

EDJ-MED-e4b030d8-9
0.191

View
COc1ncc2ccccc2c1NC(=O)C1CN(CC(=O)NC(C)C)Cc2ccc(Cl)cc21

JOH-UNI-ededfdb6-7
0.190

View
C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.190

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CS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-1
0.190

View
CN(c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

EDJ-MED-94fddcec-1
0.190

View
Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.190

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

MAR-TRE-9c797165-84
0.190

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NS(=O)(=O)c1ccc(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cc1

KAD-UNI-877d7bed-13
0.190

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2snc3ccccc23)C1

PET-UNK-158bee2a-13
0.189

View
COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.189

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Discussion: