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PUBCHEM-ZINC05738991

 MMsINC code: MMs03367343
Type: Neutral
Formula: C15H11N3S
SMILES:   S(C)c1cc(-c2ccccc2)c(C#N)c(N)c1C#N
InChI:   InChI=1/C15H11N3S/c1-19-14-7-11(10-5-3-2-4-6-10)12(8-16)15(18)13(14)9-17/h2-7H,18H2,1H3

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Potential Energy
Epot(MMFF94)=87.0494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.34 g/mol  logS: -5.2554  SlogP: 3.40107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626969  Sterimol/B1: 2.46316  Sterimol/B2: 2.61734  Sterimol/B3: 3.35467
  Sterimol/B4: 9.01211  Sterimol/L: 14.0778 
 
 Surface and Volume Properties
  Accessible surface: 474.279  Positive charged surface: 233.303  Negative charged surface: 237.989  Volume: 254
  Hydrophobic surface: 276.537  Hydrophilic surface: 197.742
 
 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.