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ENAMINE-ZINC03239684

 MMsINC code: MMs01324020
Type: Neutral
Formula: C14H12N2S
SMILES:   s1c2c(nc1C(C#N)=C1CCCC1)cccc2
InChI:   InChI=1/C14H12N2S/c15-9-11(10-5-1-2-6-10)14-16-12-7-3-4-8-13(12)17-14/h3-4,7-8H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.34776  SlogP: 4.14748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235466  Sterimol/B1: 2.73079  Sterimol/B2: 2.75863  Sterimol/B3: 3.02817
  Sterimol/B4: 7.24737  Sterimol/L: 14.0694 
 
 Surface and Volume Properties
  Accessible surface: 455.759  Positive charged surface: 263.552  Negative charged surface: 192.207  Volume: 234
  Hydrophobic surface: 371.629  Hydrophilic surface: 84.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.