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ENAMINE-ZINC06552248

 MMsINC code: MMs01672091
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C21H20N2O3S/c1-15(24)22-19(16-8-4-2-5-9-16)12-20(25)26-13-18-14-27-21(23-18)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3,(H,22,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.30457  SlogP: 4.4827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326421  Sterimol/B1: 2.38508  Sterimol/B2: 2.8613  Sterimol/B3: 4.63391
  Sterimol/B4: 8.05168  Sterimol/L: 20.8784 
 
 Surface and Volume Properties
  Accessible surface: 677.169  Positive charged surface: 379.355  Negative charged surface: 297.813  Volume: 361.375
  Hydrophobic surface: 594.184  Hydrophilic surface: 82.985
 
 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.