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OTAVA-ZINC05013589

MMsINC code: MMs02587171

Type: Neutral
Formula: C13H9ClN2O4S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc2OC(=O)Nc2cc1
InChI:   InChI=1/C13H9ClN2O4S/c14-9-3-1-2-4-10(9)16-21(18,19)8-5-6-11-12(7-8)20-13(17)15-11/h1-7,16H,(H,15,17)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.744 g/mol  logS: -4.55849  SlogP: 3.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204963  Sterimol/B1: 3.28949  Sterimol/B2: 3.29444  Sterimol/B3: 5.61
  Sterimol/B4: 7.00013  Sterimol/L: 11.4226 
 
 Surface and Volume Properties
  Accessible surface: 482.633  Positive charged surface: 214.283  Negative charged surface: 268.351  Volume: 253.75
  Hydrophobic surface: 296.066  Hydrophilic surface: 186.567
 
 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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Ions/Tautomers related molecules: no related molecules available.