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NCID-ZINC00376679

 MMsINC code: MMs02214502
Type: Neutral
Formula: C9H8N2O2S
SMILES:   S1CCN=C1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H8N2O2S/c12-11(13)8-3-1-7(2-4-8)9-10-5-6-14-9/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -3.77147  SlogP: 2.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014771  Sterimol/B1: 2.38144  Sterimol/B2: 2.38266  Sterimol/B3: 2.49257
  Sterimol/B4: 4.86325  Sterimol/L: 12.8131 
 
 Surface and Volume Properties
  Accessible surface: 386.217  Positive charged surface: 196.664  Negative charged surface: 189.553  Volume: 181
  Hydrophobic surface: 248.297  Hydrophilic surface: 137.92
 
 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.