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ENAMINE-ZINC00610587

 MMsINC code: MMs01233868
Type: Neutral
Formula: C16H13NO2S3
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1Sc1ccccc1
InChI:   InChI=1/C16H13NO2S3/c18-22(19,16-11-6-12-20-16)17-14-9-4-5-10-15(14)21-13-7-2-1-3-8-13/h1-12,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -5.85699  SlogP: 4.7001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164918  Sterimol/B1: 3.91224  Sterimol/B2: 4.04369  Sterimol/B3: 4.82577
  Sterimol/B4: 5.83811  Sterimol/L: 13.9458 
 
 Surface and Volume Properties
  Accessible surface: 541.526  Positive charged surface: 249.184  Negative charged surface: 292.342  Volume: 298
  Hydrophobic surface: 441.966  Hydrophilic surface: 99.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.