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NCID-ZINC01729205

 MMsINC code: MMs02352326
Type: Neutral
Formula: C9H9NO2S3
SMILES:   S1CSCSC1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO2S3/c11-10(12)8-3-1-7(2-4-8)9-14-5-13-6-15-9/h1-4,9H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.374 g/mol  logS: -4.56488  SlogP: 3.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990733  Sterimol/B1: 2.4599  Sterimol/B2: 3.79772  Sterimol/B3: 3.84859
  Sterimol/B4: 4.95757  Sterimol/L: 13.6213 
 
 Surface and Volume Properties
  Accessible surface: 424.39  Positive charged surface: 178.953  Negative charged surface: 245.437  Volume: 210.375
  Hydrophobic surface: 210.224  Hydrophilic surface: 214.166
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.