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PUBCHEM-ZINC02049233

 MMsINC code: MMs02866113
Type: Neutral
Formula: C11H8N6O2S
SMILES:   S(c1ccc([N+](=O)[O-])cc1C#N)c1nc(N)cc(n1)N
InChI:   InChI=1/C11H8N6O2S/c12-5-6-3-7(17(18)19)1-2-8(6)20-11-15-9(13)4-10(14)16-11/h1-4H,(H4,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.291 g/mol  logS: -4.94018  SlogP: 1.57208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126292  Sterimol/B1: 2.54236  Sterimol/B2: 4.08271  Sterimol/B3: 5.01764
  Sterimol/B4: 6.32389  Sterimol/L: 14.2859 
 
 Surface and Volume Properties
  Accessible surface: 480.873  Positive charged surface: 230.028  Negative charged surface: 250.845  Volume: 238
  Hydrophobic surface: 133.342  Hydrophilic surface: 347.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.