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CHEMBRIDGE-ZINC00316381

 MMsINC code: MMs00607677
Type: Neutral
Formula: C11H10N2S
SMILES:   S=C(N)\C(=C/c1ccc(cc1)C)\C#N
InChI:   InChI=1/C11H10N2S/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-6H,1H3,(H2,13,14)/b10-6-

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Potential Energy
Epot(MMFF94)=56.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -4.05709  SlogP: 2.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110342  Sterimol/B1: 3.09289  Sterimol/B2: 3.47576  Sterimol/B3: 4.37317
  Sterimol/B4: 4.48667  Sterimol/L: 12.9144 
 
 Surface and Volume Properties
  Accessible surface: 408.975  Positive charged surface: 205.813  Negative charged surface: 203.162  Volume: 199.375
  Hydrophobic surface: 221.005  Hydrophilic surface: 187.97
 
 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.