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CHEMBRIDGE-ZINC02247571

 MMsINC code: MMs00705321
Type: Neutral
Formula: C20H24N2O2S
SMILES:   s1cc(-c2ccccc2)c(C(=O)N2CCCC2)c1NC(=O)CC(C)C
InChI:   InChI=1/C20H24N2O2S/c1-14(2)12-17(23)21-19-18(20(24)22-10-6-7-11-22)16(13-25-19)15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=74.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -5.81045  SlogP: 4.6357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840102  Sterimol/B1: 3.62271  Sterimol/B2: 4.0542  Sterimol/B3: 5.42967
  Sterimol/B4: 5.68847  Sterimol/L: 17.3313 
 
 Surface and Volume Properties
  Accessible surface: 619.231  Positive charged surface: 402.687  Negative charged surface: 216.544  Volume: 351.875
  Hydrophobic surface: 535.337  Hydrophilic surface: 83.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.