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PUBCHEM-ZINC00334560

 MMsINC code: MMs02657441
Type: Neutral
Formula: C9H4N2O2S2
SMILES:   s1c2ncc3sccc3c2cc1[N+](=O)[O-]
InChI:   InChI=1/C9H4N2O2S2/c12-11(13)8-3-6-5-1-2-14-7(5)4-10-9(6)15-8/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -4.99359  SlogP: 3.4192  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25218e-07  Sterimol/B1: 2.18461  Sterimol/B2: 2.18636  Sterimol/B3: 2.50782
  Sterimol/B4: 5.87028  Sterimol/L: 12.6066 
 
 Surface and Volume Properties
  Accessible surface: 382.678  Positive charged surface: 123.963  Negative charged surface: 247.729  Volume: 182.625
  Hydrophobic surface: 272.38  Hydrophilic surface: 110.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.