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PUBCHEM-ZINC03170019

 MMsINC code: MMs03004585
Type: Neutral
Formula: C8H5N3O2S2
SMILES:   s1c(ccc1[N+](=O)[O-])\C=C(/C(=S)N)\C#N
InChI:   InChI=1/C8H5N3O2S2/c9-4-5(8(10)14)3-6-1-2-7(15-6)11(12)13/h1-3H,(H2,10,14)/b5-3-

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Potential Energy
Epot(MMFF94)=66.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.279 g/mol  logS: -4.49133  SlogP: 1.84938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570222  Sterimol/B1: 2.14816  Sterimol/B2: 3.49646  Sterimol/B3: 4.43266
  Sterimol/B4: 4.9426  Sterimol/L: 13.0414 
 
 Surface and Volume Properties
  Accessible surface: 404.196  Positive charged surface: 124.349  Negative charged surface: 279.847  Volume: 190.25
  Hydrophobic surface: 128.39  Hydrophilic surface: 275.806
 
 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.