Molecule Details

ASH-UNK-40b46b30-6 View Submission
COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12
Molecular Properties
SMILES:
COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12
MW: 361.05
Fraction sp3: 0.31
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 126.86
cLogP: 0.46
Covalent Warhead: ✗
Covalent Fragment: ✗

oxonium

charged oxygen or sulfur atoms

Filter14_thio_oxopyrylium_salt

Hetero_hetero

Pyrylium

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

SIM-DEM-5935bd74-1
0.421

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

PET-SGC-85e821e4-2
0.421

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

SIM-DEM-5935bd74-2
0.333

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

PET-SGC-85e821e4-1
0.329

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

MAR-UNI-9ca61fdc-1
0.317

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

MAK-UNK-27459e11-7
0.315

View
CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.314

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

MAK-UNK-27459e11-8
0.307

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

BEN-DND-362d364a-9
0.298

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.297

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

SIM-DEM-5935bd74-7
0.296

View
CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-3
0.294

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

ANT-DIA-b7f58f21-8
0.287

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

ROB-UNI-b2e39629-1
0.287

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

PET-SGC-abcbce68-1
0.284

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

PET-SGC-90aed325-1
0.284

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

BEN-DND-362d364a-6
0.284

View
CN(C)CCc1c[nH]c2ccc(S(N)(=O)=O)cc12

ANT-OPE-47f3bb65-4
0.280

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

ELE-IMP-dfb36048-5
0.275

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

DUN-NEW-f8ce3686-14
0.273

View
CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.272

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

MAK-UNK-27459e11-9
0.270

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

ROB-UNI-b2e39629-2
0.268

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.263

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

MAK-UNK-27459e11-10
0.263

View
COC(=O)c1ccc(S(N)(=O)=O)cc1C

LIZ-THE-d3ff4653-1
0.260

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.257

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

MAK-UNK-27459e11-16
0.257

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

DUN-NEW-f8ce3686-10
0.256

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

CAL-AMP-9edebd8f-1
0.256

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

ELE-IMP-dfb36048-2
0.256

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

HAN-NEW-5f56c3bc-2
0.253

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

ROB-UNI-b2e39629-9
0.253

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

SIM-DEM-265738e1-1
0.250

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

ROB-UNI-b2e39629-10
0.250

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

ANT-DIA-b7f58f21-2
0.250

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

SAM-UNK-903735bd-2
0.250

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

MAK-UNK-27459e11-15
0.250

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

ROB-UNI-b2e39629-4
0.250

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

BEN-DND-362d364a-8
0.250

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

ELE-IMP-dfb36048-1
0.250

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

TAM-UNI-c140e31a-15
0.250

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

PET-SGC-f818f65b-1
0.250

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CCCCCCCS(O)(O)N1CCN(C(C)=O)CC1

AND-UNI-23ac02e4-1
0.248

View
CC(=O)NC=Cc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SAM-UNK-83e03154-2
0.247

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

ROB-UNI-b2e39629-3
0.247

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

ANT-DIA-b7f58f21-6
0.247

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

WAR-XCH-6eb0722e-4
0.245

View
NS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-11
0.245

View
NS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-29
0.245

View
CS(=O)(=O)NCCc1cscn1

ANT-DIA-b7f58f21-5
0.243

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

MAT-POS-7dfc56d9-1
0.243

View
COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.242

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

SCO-VAN-260d9628-4
0.242

View
CSc1ccccc1S(=O)(=O)NCc1cc(S(N)(=O)=O)ccc1F

WIL-UNI-1faa9b10-22
0.242

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

MAK-UNK-07311286-2
0.241

View
COC(=O)c1cc(S(N)(=O)=O)ccc1CCC(=O)Nc1cnccc1C

PET-SGC-d0fd10df-1
0.240

View
CS(=O)(=O)NCCc1ccc2ncsc2c1

ANT-DIA-b7f58f21-7
0.238

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

ANT-DIA-b7f58f21-9
0.237

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

BEN-DND-362d364a-7
0.237

View
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2C)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-3
0.237

View
CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.237

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

SIM-DEM-f31d0e65-1
0.237

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

ELE-IMP-dfb36048-3
0.235

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

PET-SGC-0ecb2cfe-1
0.235

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

ROB-UNI-b2e39629-5
0.235

View
CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-2
0.233

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

SIM-DEM-5935bd74-4
0.233

View
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-2
0.230

View
NS(=O)(=O)c1ccc(F)c(CNS(=O)(=O)c2ccccc2F)c1

WIL-UNI-1faa9b10-27
0.230

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

ELE-IMP-dfb36048-4
0.227

View
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-1
0.224

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

WAR-XCH-6eb0722e-5
0.222

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc2c(CCNS(C)(=O)=O)c[nH]c12

NAU-LAT-0543f7f2-4
0.222

View
CC(=O)NCCc1c[nH]c2c(C(=O)Cc3c[nH]c4ncccc34)c(CCNS(C)(=O)=O)ccc12

SHR-UNK-cde60afe-1
0.221

View
NS(=O)(=O)c1ccc2cccc(Cn3cc(-c4cccnc4)c(NC(=O)CCl)nc3=O)c2c1

NIM-UNI-7ba87d62-1
0.219

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

WAR-XCH-6eb0722e-1
0.218

View
Cc1nnc(Cc2nccc3ccc(S(N)(=O)=O)cc23)s1

NAU-LAT-42d4957e-6
0.217

View
COC1(C(=O)Nc2cncc3ccc(S(N)(=O)=O)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-8
0.217

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

DUN-NEW-f8ce3686-4
0.217

View
CC(CCCc1ccc(S(N)(=O)=O)cc1)C(CCCNS(C)(=O)=O)C(=O)Nc1c[nH]c2ccccc12

WAL-WAB-c1441da0-1
0.216

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

TRY-UNI-1fd04853-3
0.214

View
CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.213

View
Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12

SAD-SAT-f25ee457-7
0.212

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

JAN-GHE-6413aaf8-7
0.212

View
C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-1
0.211

View
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

WIL-LEE-364b6ea8-13
0.211

View
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

JOH-MSK-a63bdd1d-2
0.211

View
COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.209

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

MIC-UNK-4fbd4db9-5
0.209

View
CS(=O)(=O)NCCc1cc(NCC(=O)Nc2cccnc2)c2ccncc2c1Cl

SER-UNI-985a0e14-1
0.209

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

DUN-NEW-f8ce3686-5
0.207

View
CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.207

View
NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.206

View
CC(=O)N1CCN(Cc2cc(Cl)c3ccc(S(N)(=O)=O)cc3n2)CC1

HEI-REL-0c990a45-4
0.206

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-caba39e3-10
0.205

View
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.205

View
NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.205

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

WAR-XCH-b72a1bbc-23
0.205

View
CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.205

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Discussion:

Contributor: Ashvethaa Rameshkumar - Thu, 04 Jun 2020 05:59:33 +0000