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CHEMBRIDGE-ZINC00467382

 MMsINC code: MMs00625338
Type: Neutral
Formula: C14H10N2OS
SMILES:   S=C(N)\C(=C\c1oc(cc1)-c1ccccc1)\C#N
InChI:   InChI=1/C14H10N2OS/c15-9-11(14(16)18)8-12-6-7-13(17-12)10-4-2-1-3-5-10/h1-8H,(H2,16,18)/b11-8+

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Potential Energy
Epot(MMFF94)=49.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.313 g/mol  logS: -5.72992  SlogP: 3.13968  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22104e-07  Sterimol/B1: 2.33118  Sterimol/B2: 2.33482  Sterimol/B3: 3.25713
  Sterimol/B4: 6.2421  Sterimol/L: 15.0111 
 
 Surface and Volume Properties
  Accessible surface: 468.075  Positive charged surface: 218.554  Negative charged surface: 249.522  Volume: 239.5
  Hydrophobic surface: 288.672  Hydrophilic surface: 179.403
 
 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.