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ENAMINE-ZINC05657150

 MMsINC code: MMs01631080
Type: Neutral
Formula: C20H17N3S
SMILES:   s1c2c(nc1/C(=C/c1ccccc1N1CCCC1)/C#N)cccc2
InChI:   InChI=1/C20H17N3S/c21-14-16(20-22-17-8-2-4-10-19(17)24-20)13-15-7-1-3-9-18(15)23-11-5-6-12-23/h1-4,7-10,13H,5-6,11-12H2/b16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -5.01584  SlogP: 4.96068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466414  Sterimol/B1: 2.55555  Sterimol/B2: 2.65952  Sterimol/B3: 4.07803
  Sterimol/B4: 8.17328  Sterimol/L: 16.2503 
 
 Surface and Volume Properties
  Accessible surface: 591.007  Positive charged surface: 348.827  Negative charged surface: 242.18  Volume: 323.5
  Hydrophobic surface: 489.74  Hydrophilic surface: 101.267
 
 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.