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PUBCHEM-ZINC06557134

 MMsINC code: MMs03795019
Type: Neutral
Formula: C7H7N3OS
SMILES:   s1c2N=C(N(O)C(=N)c2cc1)C
InChI:   InChI=1/C7H7N3OS/c1-4-9-7-5(2-3-12-7)6(8)10(4)11/h2-3,8,11H,1H3/b8-6-

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Potential Energy
Epot(MMFF94)=53.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.219 g/mol  logS: -2.16797  SlogP: 1.82817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371526  Sterimol/B1: 2.34988  Sterimol/B2: 2.66613  Sterimol/B3: 3.27817
  Sterimol/B4: 5.41174  Sterimol/L: 10.7532 
 
 Surface and Volume Properties
  Accessible surface: 349.298  Positive charged surface: 169.346  Negative charged surface: 179.951  Volume: 155.875
  Hydrophobic surface: 233.994  Hydrophilic surface: 115.304
 
 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.