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PUBCHEM-ZINC06567212

 MMsINC code: MMs03801212
Type: Neutral
Formula: C12H7NO2S3
SMILES:   s1c(ccc1-c1sccc1)-c1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H7NO2S3/c14-13(15)12-6-5-11(18-12)10-4-3-9(17-10)8-2-1-7-16-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -6.17558  SlogP: 5.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.0487e-07  Sterimol/B1: 2.1919  Sterimol/B2: 2.19208  Sterimol/B3: 2.58671
  Sterimol/B4: 5.13437  Sterimol/L: 16.8866 
 
 Surface and Volume Properties
  Accessible surface: 472.611  Positive charged surface: 157.316  Negative charged surface: 315.295  Volume: 240.625
  Hydrophobic surface: 383.935  Hydrophilic surface: 88.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.