Molecule Details

ANT-DIA-b7f58f21-2 View Submission
CS(=O)(=O)NCCc1cccc(O)c1
Molecular Properties
SMILES:
CS(=O)(=O)NCCc1cccc(O)c1
MW: 215.274
Fraction sp3: 0.33
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 66.4
cLogP: 0.4839
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-047-322-283
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-17

Hetero_hetero

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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

MAK-UNK-27459e11-15
0.558

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

MAK-UNK-27459e11-10
0.547

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.500

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.442

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.431

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

MAK-UNK-27459e11-16
0.423

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

MAK-UNK-27459e11-9
0.415

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

SIM-DEM-5935bd74-2
0.393

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CS(=O)(=O)NCCc1ccc2ncsc2c1

ANT-DIA-b7f58f21-7
0.393

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

PET-SGC-85e821e4-1
0.387

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

ANT-DIA-b7f58f21-6
0.381

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

MAK-UNK-c44f4be0-4
0.373

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O=C(CCc1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-76
0.354

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

MAK-UNK-27459e11-7
0.351

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

MAK-UNK-27459e11-8
0.339

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CS(=O)(=O)NCCc1cscn1

ANT-DIA-b7f58f21-5
0.327

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

MAK-UNK-8145c7a0-11
0.322

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.321

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

ELE-IMP-dfb36048-5
0.317

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

ROB-UNI-b2e39629-1
0.312

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

ANT-DIA-b7f58f21-8
0.312

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.309

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

PET-SGC-85e821e4-2
0.309

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

SIM-DEM-5935bd74-1
0.309

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.305

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.300

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CS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1

MAK-UNK-c44f4be0-14
0.296

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.295

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

ANT-DIA-b7f58f21-9
0.295

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

ELE-IMP-dfb36048-3
0.291

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COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.290

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

DUN-NEW-f8ce3686-10
0.288

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

CAL-AMP-9edebd8f-1
0.288

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

ELE-IMP-dfb36048-2
0.288

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Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.280

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CS(=O)(=O)NCC(NC(=O)CCl)c1cccc(Cl)c1

JOK-SYG-a0b0bf84-1
0.275

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

ROB-UNI-b2e39629-2
0.269

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

PET-SGC-90aed325-1
0.269

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CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.269

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

BEN-DND-362d364a-6
0.269

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.268

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

SCO-VAN-260d9628-4
0.268

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Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-10
0.268

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

ELE-IMP-dfb36048-4
0.266

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

SIM-DEM-5935bd74-7
0.265

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O=C(Cc1cccc(O)c1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-74
0.264

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Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-5
0.259

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

PET-SGC-0ecb2cfe-1
0.259

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CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-5
0.259

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

DUN-NEW-f8ce3686-14
0.257

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CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.256

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.256

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CS(=O)(=O)NCCc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-3
0.256

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.255

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.254

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.254

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.254

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O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-47
0.253

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

ASH-UNK-40b46b30-6
0.250

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CCNc1cccc(CC(=O)Nc2cccnc2)c1CCNS(C)(=O)=O

MAD-FNM-74857450-1
0.250

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CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(Cl)cc12

ROB-UNI-b2e39629-9
0.250

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

HAN-NEW-5f56c3bc-2
0.250

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

DUN-NEW-f8ce3686-5
0.250

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

BEN-DND-362d364a-9
0.250

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.250

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Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.247

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CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12

ROB-UNI-b2e39629-10
0.247

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

BEN-DND-362d364a-8
0.247

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SIM-DEM-265738e1-1
0.247

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

ROB-UNI-b2e39629-4
0.247

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

ELE-IMP-dfb36048-1
0.247

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

PET-SGC-f818f65b-1
0.247

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SAM-UNK-903735bd-2
0.247

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

TAM-UNI-c140e31a-15
0.247

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

SEL-UNI-cd366922-9
0.247

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O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.246

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COC(=O)c1cccc(NS(C)(=O)=O)c1

MAK-UNK-6435e6c2-7
0.246

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COC(=O)c1cccc(NS(C)(=O)=O)c1

AAR-POS-0daf6b7e-31
0.246

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.246

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.246

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

JAN-GHE-6413aaf8-7
0.244

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

MAK-UNK-8145c7a0-12
0.244

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

ROB-UNI-b2e39629-3
0.243

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.241

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NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

SAD-SAT-135344c3-10
0.241

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O=C(O)CCc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-47
0.240

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.240

View
CS(=O)(=O)NCCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-4fbd4db9-5
0.239

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CC(=O)NC(Cc1ccc(O)cc1)(C(=O)NCC#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-6
0.239

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.238

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COc1ncccc1NC(=O)N(CCN(C)C)Cc1cccc(O)c1

MAR-TRE-d0525fbf-98
0.238

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O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1

SUG-SAT-4be79373-2
0.237

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.237

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

PET-SGC-abcbce68-1
0.237

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Cc1cccc(Nc2ccc(C(=O)CCl)cc2NS(C)(=O)=O)c1

NAU-LAT-f723e322-3
0.237

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CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-2
0.237

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

JAG-UCB-ef2c0e8e-8
0.236

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.236

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.236

View
CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4
0.236

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Discussion:

Contributor: Anthony Aimon, Diamond Light Source - Wed, 18 Mar 2020 09:13:48 +0000