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CHEMBRIDGE-ZINC00046354

 MMsINC code: MMs00584743
Type: Neutral
Formula: C10H7N3O2S
SMILES:   S=C(N)\C(=C\c1ccccc1[N+](=O)[O-])\C#N
InChI:   InChI=1/C10H7N3O2S/c11-6-8(10(12)16)5-7-3-1-2-4-9(7)13(14)15/h1-5H,(H2,12,16)/b8-5+

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Potential Energy
Epot(MMFF94)=81.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.251 g/mol  logS: -4.3734  SlogP: 1.78788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039523  Sterimol/B1: 2.53575  Sterimol/B2: 2.95449  Sterimol/B3: 3.56649
  Sterimol/B4: 6.66586  Sterimol/L: 12.0925 
 
 Surface and Volume Properties
  Accessible surface: 409.028  Positive charged surface: 161.171  Negative charged surface: 247.857  Volume: 198.75
  Hydrophobic surface: 158.344  Hydrophilic surface: 250.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.