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OTAVA-ZINC04137060

 MMsINC code: MMs02582831
Type: Neutral
Formula: C14H12N2S
SMILES:   S(Cc1ccccc1C#N)c1ccccc1N
InChI:   InChI=1/C14H12N2S/c15-9-11-5-1-2-6-12(11)10-17-14-8-4-3-7-13(14)16/h1-8H,10,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.24599  SlogP: 3.69918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112119  Sterimol/B1: 2.44146  Sterimol/B2: 3.98734  Sterimol/B3: 4.57666
  Sterimol/B4: 6.4848  Sterimol/L: 14.4176 
 
 Surface and Volume Properties
  Accessible surface: 466.764  Positive charged surface: 247.65  Negative charged surface: 219.114  Volume: 237.625
  Hydrophobic surface: 326.393  Hydrophilic surface: 140.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.