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IBS-ZINC02330440

 MMsINC code: MMs01834278
Type: Neutral
Formula: C13H9ClN2O4S2
SMILES:   Clc1sc(S(=O)(=O)Nc2c3c([nH]c2C(O)=O)cccc3)cc1
InChI:   InChI=1/C13H9ClN2O4S2/c14-9-5-6-10(21-9)22(19,20)16-11-7-3-1-2-4-8(7)15-12(11)13(17)18/h1-6,15-16H,(H,17,18)

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Potential Energy
Epot(MMFF94)=33.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.81 g/mol  logS: -4.4695  SlogP: 3.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271656  Sterimol/B1: 2.53682  Sterimol/B2: 4.39532  Sterimol/B3: 5.92999
  Sterimol/B4: 7.47736  Sterimol/L: 12.8936 
 
 Surface and Volume Properties
  Accessible surface: 501.646  Positive charged surface: 211.503  Negative charged surface: 287.622  Volume: 273.625
  Hydrophobic surface: 325.027  Hydrophilic surface: 176.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01834279
IBS-ZINC02330440