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ENAMINE-ZINC06087667

 MMsINC code: MMs01655897
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1ccc(OC)cc1OC)C2=O
InChI:   InChI=1/C20H21N3O4S/c1-26-12-7-8-14(15(9-12)27-2)22-17(24)10-23-11-21-19-18(20(23)25)13-5-3-4-6-16(13)28-19/h7-9,11H,3-6,10H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=89.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.13275  SlogP: 3.39834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517321  Sterimol/B1: 2.17202  Sterimol/B2: 3.88939  Sterimol/B3: 4.38939
  Sterimol/B4: 8.68819  Sterimol/L: 17.5904 
 
 Surface and Volume Properties
  Accessible surface: 654.607  Positive charged surface: 480.539  Negative charged surface: 174.068  Volume: 360.125
  Hydrophobic surface: 540.521  Hydrophilic surface: 114.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.