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CHEMBRIDGE-ZINC00951820

 MMsINC code: MMs00647904
Type: Neutral
Formula: C20H23NO3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C20H23NO3S/c1-11-5-8-15-16(9-11)25-19(17(15)20(23)24-4)21-18(22)14-7-6-12(2)13(3)10-14/h6-7,10-11H,5,8-9H2,1-4H3,(H,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=94.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -6.25348  SlogP: 4.52858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180432  Sterimol/B1: 3.07434  Sterimol/B2: 3.12492  Sterimol/B3: 5.14477
  Sterimol/B4: 5.95598  Sterimol/L: 18.2845 
 
 Surface and Volume Properties
  Accessible surface: 628.046  Positive charged surface: 408.265  Negative charged surface: 219.781  Volume: 343.625
  Hydrophobic surface: 543.074  Hydrophilic surface: 84.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.