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PUBCHEM-ZINC00434092

 MMsINC code: MMs02683038
Type: Ionized
Formula: C13H10ClN2O3S2-
SMILES:   Clc1sc(cc1)C(=O)\C=C\Nc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C13H11ClN2O3S2/c14-13-6-5-12(20-13)11(17)7-8-16-9-1-3-10(4-2-9)21(15,18)19/h1-8H,(H3,15,16,17,18,19)/p-1

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Potential Energy
Epot(MMFF94)=48.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.819 g/mol  logS: -4.65638  SlogP: 3.1816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00976826  Sterimol/B1: 2.57448  Sterimol/B2: 2.8201  Sterimol/B3: 3.36527
  Sterimol/B4: 5.27291  Sterimol/L: 18.7556 
 
 Surface and Volume Properties
  Accessible surface: 554.966  Positive charged surface: 181.251  Negative charged surface: 373.715  Volume: 277.25
  Hydrophobic surface: 394.965  Hydrophilic surface: 160.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02683036
PUBCHEM-ZINC00434092