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CHEMBRIDGE-ZINC04809779

 MMsINC code: MMs00788326
Type: Neutral
Formula: C16H13N3S
SMILES:   s1cccc1\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C16H13N3S/c1-10-6-14-15(7-11(10)2)19-16(18-14)12(9-17)8-13-4-3-5-20-13/h3-8H,1-2H3,(H,18,19)/b12-8+

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Potential Energy
Epot(MMFF94)=79.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -5.02515  SlogP: 4.30542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00507478  Sterimol/B1: 2.18337  Sterimol/B2: 2.51201  Sterimol/B3: 3.83797
  Sterimol/B4: 5.26137  Sterimol/L: 16.5793 
 
 Surface and Volume Properties
  Accessible surface: 517.493  Positive charged surface: 264.467  Negative charged surface: 253.026  Volume: 266.75
  Hydrophobic surface: 428.966  Hydrophilic surface: 88.527
 
 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.