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OTAVA-ZINC00066201

 MMsINC code: MMs02553691
Type: Neutral
Formula: C11H8ClNO2S2
SMILES:   Clc1ccc(S(=O)(=O)\N=C\c2sccc2)cc1
InChI:   InChI=1/C11H8ClNO2S2/c12-9-3-5-11(6-4-9)17(14,15)13-8-10-2-1-7-16-10/h1-8H/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.775 g/mol  logS: -4.07367  SlogP: 3.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825169  Sterimol/B1: 3.61941  Sterimol/B2: 3.61985  Sterimol/B3: 3.62705
  Sterimol/B4: 4.6911  Sterimol/L: 15.6236 
 
 Surface and Volume Properties
  Accessible surface: 481.259  Positive charged surface: 169.189  Negative charged surface: 312.07  Volume: 231.5
  Hydrophobic surface: 403.794  Hydrophilic surface: 77.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.