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PUBCHEM-ZINC06025568

 MMsINC code: MMs03500556
Type: Neutral
Formula: C15H12N6O3S
SMILES:   S=C(Nc1cc2[nH]ncc2cc1)N\N=C\c1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C15H12N6O3S/c22-14-4-3-12(21(23)24)5-10(14)8-17-20-15(25)18-11-2-1-9-7-16-19-13(9)6-11/h1-8,22H,(H,16,19)(H2,18,20,25)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.366 g/mol  logS: -5.1814  SlogP: 2.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163532  Sterimol/B1: 2.30638  Sterimol/B2: 3.13043  Sterimol/B3: 3.68869
  Sterimol/B4: 6.35355  Sterimol/L: 19.1637 
 
 Surface and Volume Properties
  Accessible surface: 574.67  Positive charged surface: 291.036  Negative charged surface: 277.77  Volume: 299.625
  Hydrophobic surface: 290.307  Hydrophilic surface: 284.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.