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PUBCHEM-ZINC00434092

 MMsINC code: MMs02683037
Type: Tautomer
Formula: C13H11ClN2O3S2
SMILES:   Clc1sc(cc1)C(=O)\C=C/Nc1ccc(S(=O)(=O)N)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/h1-8,16H,(H2,15,18,19)/b8-7-

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Potential Energy
Epot(MMFF94)=46.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.827 g/mol  logS: -4.63199  SlogP: 2.8574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0175476  Sterimol/B1: 2.36691  Sterimol/B2: 2.43222  Sterimol/B3: 3.73567
  Sterimol/B4: 4.82462  Sterimol/L: 18.9521 
 
 Surface and Volume Properties
  Accessible surface: 542.996  Positive charged surface: 206.936  Negative charged surface: 336.06  Volume: 277.125
  Hydrophobic surface: 376.821  Hydrophilic surface: 166.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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