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PUBCHEM-ZINC05872883

 MMsINC code: MMs03425212
Type: Neutral
Formula: C16H15NO2S3
SMILES:   s1c2c(nc1SCCS(=O)(=O)Cc1ccccc1)cccc2
InChI:   InChI=1/C16H15NO2S3/c18-22(19,12-13-6-2-1-3-7-13)11-10-20-16-17-14-8-4-5-9-15(14)21-16/h1-9H,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -5.5722  SlogP: 4.2698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317353  Sterimol/B1: 2.9803  Sterimol/B2: 3.61718  Sterimol/B3: 3.61827
  Sterimol/B4: 5.59519  Sterimol/L: 19.6921 
 
 Surface and Volume Properties
  Accessible surface: 590.143  Positive charged surface: 288.634  Negative charged surface: 301.509  Volume: 306.625
  Hydrophobic surface: 464.878  Hydrophilic surface: 125.265
 
 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.