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PUBCHEM-ZINC06483084

 MMsINC code: MMs03759465
Type: Neutral
Formula: C9H7N3OS
SMILES:   S1(=O)(=N\C(=N/C#N)\c2c1cccc2)C
InChI:   InChI=1/C9H7N3OS/c1-14(13)8-5-3-2-4-7(8)9(12-14)11-6-10/h2-5H,1H3/b11-9+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -2.50405  SlogP: 1.48968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956633  Sterimol/B1: 2.4495  Sterimol/B2: 4.45808  Sterimol/B3: 4.64863
  Sterimol/B4: 5.03553  Sterimol/L: 10.4897 
 
 Surface and Volume Properties
  Accessible surface: 373.857  Positive charged surface: 170.852  Negative charged surface: 203.005  Volume: 177.625
  Hydrophobic surface: 218.644  Hydrophilic surface: 155.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.