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ENAMINE-ZINC05118827

 MMsINC code: MMs01588791
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1ccc(C)c1\C=C(\C(=O)Nc1ccc(N2CCOCC2)cc1)/C#N
InChI:   InChI=1/C19H19N3O2S/c1-14-6-11-25-18(14)12-15(13-20)19(23)21-16-2-4-17(5-3-16)22-7-9-24-10-8-22/h2-6,11-12H,7-10H2,1H3,(H,21,23)/b15-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.43368  SlogP: 3.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222976  Sterimol/B1: 2.13016  Sterimol/B2: 2.61016  Sterimol/B3: 3.88021
  Sterimol/B4: 7.08129  Sterimol/L: 19.3315 
 
 Surface and Volume Properties
  Accessible surface: 603.817  Positive charged surface: 369.052  Negative charged surface: 234.765  Volume: 331.125
  Hydrophobic surface: 490.545  Hydrophilic surface: 113.272
 
 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.