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PUBCHEM-ZINC05734510

 MMsINC code: MMs03364833
Type: Neutral
Formula: C7H7N3O3S2
SMILES:   S(\C(\S)=N/N=C/c1oc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C7H7N3O3S2/c1-15-7(14)9-8-4-5-2-3-6(13-5)10(11)12/h2-4H,1H3,(H,9,14)/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.283 g/mol  logS: -4.96912  SlogP: 2.1705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00608969  Sterimol/B1: 2.37497  Sterimol/B2: 2.37514  Sterimol/B3: 3.64769
  Sterimol/B4: 5.68655  Sterimol/L: 14.782 
 
 Surface and Volume Properties
  Accessible surface: 446.912  Positive charged surface: 183.488  Negative charged surface: 263.423  Volume: 197
  Hydrophobic surface: 195.929  Hydrophilic surface: 250.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.