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ENAMINE-ZINC06087648

 MMsINC code: MMs01655879
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCc1ccc(OC)cc1)C2=O
InChI:   InChI=1/C20H21N3O3S/c1-26-14-8-6-13(7-9-14)10-21-17(24)11-23-12-22-19-18(20(23)25)15-4-2-3-5-16(15)27-19/h6-9,12H,2-5,10-11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.02641  SlogP: 3.33384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248918  Sterimol/B1: 2.71028  Sterimol/B2: 2.99432  Sterimol/B3: 3.87697
  Sterimol/B4: 6.95122  Sterimol/L: 20.6593 
 
 Surface and Volume Properties
  Accessible surface: 657.72  Positive charged surface: 451.888  Negative charged surface: 205.832  Volume: 353.5
  Hydrophobic surface: 535.393  Hydrophilic surface: 122.327
 
 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.