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ENAMINE-ZINC06550508

 MMsINC code: MMs01671162
Type: Neutral
Formula: C12H8ClN2O3S-
SMILES:   Clc1ccc(cc1)\C=C/1\SC(=NC\1=O)NCC(=O)[O-]
InChI:   InChI=1/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)5-9-11(18)15-12(19-9)14-6-10(16)17/h1-5H,6H2,(H,16,17)(H,14,15,18)/p-1/b9-5+

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Potential Energy
Epot(MMFF94)=34.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.726 g/mol  logS: -4.17601  SlogP: 0.6498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624924  Sterimol/B1: 2.43445  Sterimol/B2: 3.62284  Sterimol/B3: 3.95195
  Sterimol/B4: 4.85662  Sterimol/L: 17.2681 
 
 Surface and Volume Properties
  Accessible surface: 493.739  Positive charged surface: 214.969  Negative charged surface: 278.77  Volume: 244.375
  Hydrophobic surface: 283.992  Hydrophilic surface: 209.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01671163
ENAMINE-ZINC06550508