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ENAMINE-ZINC06087454

 MMsINC code: MMs01655751
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(C)(C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O2S/c1-12-5-7-13(8-6-12)14-10-25-17-16(14)18(24)22(11-20-17)9-15(23)21-19(2,3)4/h5-8,10-11H,9H2,1-4H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -6.00125  SlogP: 3.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666629  Sterimol/B1: 2.21162  Sterimol/B2: 3.35597  Sterimol/B3: 3.6413
  Sterimol/B4: 9.85972  Sterimol/L: 15.2979 
 
 Surface and Volume Properties
  Accessible surface: 612.688  Positive charged surface: 367.443  Negative charged surface: 245.246  Volume: 340.625
  Hydrophobic surface: 477.562  Hydrophilic surface: 135.126
 
 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.