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PUBCHEM-ZINC04117068

 MMsINC code: MMs03092742
Type: Neutral
Formula: C10H8N4O2S
SMILES:   S=C(N)\C(=C/Nc1ccccc1[N+](=O)[O-])\C#N
InChI:   InChI=1/C10H8N4O2S/c11-5-7(10(12)17)6-13-8-3-1-2-4-9(8)14(15)16/h1-4,6,13H,(H2,12,17)/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.266 g/mol  logS: -3.96305  SlogP: 1.70028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478847  Sterimol/B1: 2.92986  Sterimol/B2: 3.23198  Sterimol/B3: 4.18068
  Sterimol/B4: 6.60919  Sterimol/L: 12.3614 
 
 Surface and Volume Properties
  Accessible surface: 435.375  Positive charged surface: 181.572  Negative charged surface: 253.803  Volume: 212.875
  Hydrophobic surface: 177.131  Hydrophilic surface: 258.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.