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CHEMBRIDGE-ZINC00935975

 MMsINC code: MMs00645726
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CCOc1ccccc1)C2=O)C(C)(C)C
InChI:   InChI=1/C22H26N2O2S/c1-22(2,3)15-9-10-17-18(13-15)27-20-19(17)21(25)24(14-23-20)11-12-26-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=77.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -6.94116  SlogP: 5.09364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860743  Sterimol/B1: 3.67394  Sterimol/B2: 4.09007  Sterimol/B3: 4.86905
  Sterimol/B4: 5.41882  Sterimol/L: 17.9954 
 
 Surface and Volume Properties
  Accessible surface: 646.933  Positive charged surface: 406.574  Negative charged surface: 240.359  Volume: 373.625
  Hydrophobic surface: 537.002  Hydrophilic surface: 109.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.