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CHEMSTAR-ZINC02565427

 MMsINC code: MMs01081613
Type: Neutral
Formula: C15H7N3S
SMILES:   s1c2c(nc1-c1cc(C#N)c(cc1)C#N)cccc2
InChI:   InChI=1/C15H7N3S/c16-8-11-6-5-10(7-12(11)9-17)15-18-13-3-1-2-4-14(13)19-15/h1-7H

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Potential Energy
Epot(MMFF94)=53.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.308 g/mol  logS: -5.45751  SlogP: 3.70667  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.75619e-07  Sterimol/B1: 2.18167  Sterimol/B2: 2.18833  Sterimol/B3: 3.25673
  Sterimol/B4: 5.60265  Sterimol/L: 15.9442 
 
 Surface and Volume Properties
  Accessible surface: 479.361  Positive charged surface: 216.637  Negative charged surface: 262.724  Volume: 241.75
  Hydrophobic surface: 310.131  Hydrophilic surface: 169.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.