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ENAMINE-ZINC02626941

 MMsINC code: MMs01259449
Type: Neutral
Formula: C20H19N5OS3
SMILES:   s1c(nnc1SCC(=O)Nc1sc2CC(CCc2c1C#N)C)Nc1ccccc1
InChI:   InChI=1/C20H19N5OS3/c1-12-7-8-14-15(10-21)18(28-16(14)9-12)23-17(26)11-27-20-25-24-19(29-20)22-13-5-3-2-4-6-13/h2-6,12H,7-9,11H2,1H3,(H,22,24)(H,23,26)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.604 g/mol  logS: -8.48295  SlogP: 5.07042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836559  Sterimol/B1: 2.69038  Sterimol/B2: 3.28007  Sterimol/B3: 4.01325
  Sterimol/B4: 6.67852  Sterimol/L: 23.8873 
 
 Surface and Volume Properties
  Accessible surface: 716.215  Positive charged surface: 397.312  Negative charged surface: 318.903  Volume: 393.125
  Hydrophobic surface: 494.119  Hydrophilic surface: 222.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.