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ENAMINE-ZINC05210674

 MMsINC code: MMs01597208
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O2S/c1-13-8-10-16(11-9-13)18-21-22-19(24-18)25-12-17(23)20-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,20,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -7.71665  SlogP: 4.11002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192359  Sterimol/B1: 3.3514  Sterimol/B2: 3.85491  Sterimol/B3: 4.2601
  Sterimol/B4: 4.38668  Sterimol/L: 21.5559 
 
 Surface and Volume Properties
  Accessible surface: 647.437  Positive charged surface: 349.329  Negative charged surface: 298.108  Volume: 340.5
  Hydrophobic surface: 486.597  Hydrophilic surface: 160.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.