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ENAMINE-ZINC05210681

 MMsINC code: MMs01597215
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S(CC(=O)NCc1ccc(cc1)C(OC)=O)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C20H19N3O4S/c1-13-3-7-15(8-4-13)18-22-23-20(27-18)28-12-17(24)21-11-14-5-9-16(10-6-14)19(25)26-2/h3-10H,11-12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -7.77117  SlogP: 3.50652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160661  Sterimol/B1: 3.58266  Sterimol/B2: 3.77623  Sterimol/B3: 3.86137
  Sterimol/B4: 5.96271  Sterimol/L: 24.6499 
 
 Surface and Volume Properties
  Accessible surface: 711.841  Positive charged surface: 419.383  Negative charged surface: 292.458  Volume: 366.625
  Hydrophobic surface: 511.728  Hydrophilic surface: 200.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.