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ENAMINE-ZINC05519847

 MMsINC code: MMs01619681
Type: Neutral
Formula: C20H26N2O2S
SMILES:   S(CC(OC1CC(CCC1C(C)C)C)=O)c1ncnc2c1cccc2
InChI:   InChI=1/C20H26N2O2S/c1-13(2)15-9-8-14(3)10-18(15)24-19(23)11-25-20-16-6-4-5-7-17(16)21-12-22-20/h4-7,12-15,18H,8-11H2,1-3H3/t14-,15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=75.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -7.09382  SlogP: 4.7259  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682021  Sterimol/B1: 2.24065  Sterimol/B2: 3.80761  Sterimol/B3: 4.28938
  Sterimol/B4: 7.95246  Sterimol/L: 18.0357 
 
 Surface and Volume Properties
  Accessible surface: 629.514  Positive charged surface: 417.581  Negative charged surface: 206.001  Volume: 355.75
  Hydrophobic surface: 458.853  Hydrophilic surface: 170.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.