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ENAMINE-ZINC06051501

 MMsINC code: MMs01651386
Type: Neutral
Formula: C17H14N4S
SMILES:   s1c2c(nc1/C(=N/Nc1ccc(cc1)CC)/C#N)cccc2
InChI:   InChI=1/C17H14N4S/c1-2-12-7-9-13(10-8-12)20-21-15(11-18)17-19-14-5-3-4-6-16(14)22-17/h3-10,20H,2H2,1H3/b21-15+

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Potential Energy
Epot(MMFF94)=87.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -5.18915  SlogP: 4.19845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107872  Sterimol/B1: 2.06736  Sterimol/B2: 3.23319  Sterimol/B3: 3.46715
  Sterimol/B4: 7.29064  Sterimol/L: 18.6398 
 
 Surface and Volume Properties
  Accessible surface: 568.746  Positive charged surface: 299.939  Negative charged surface: 268.807  Volume: 294
  Hydrophobic surface: 426.8  Hydrophilic surface: 141.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.