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CHEMBRIDGE-ZINC00993954

 MMsINC code: MMs00650694
Type: Neutral
Formula: C20H23NO3S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C20H23NO3S/c1-3-14(13-9-5-4-6-10-13)18(22)21-19-17(20(23)24-2)15-11-7-8-12-16(15)25-19/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3,(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.5147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -5.56888  SlogP: 4.54574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543373  Sterimol/B1: 2.84655  Sterimol/B2: 3.88982  Sterimol/B3: 4.22095
  Sterimol/B4: 7.30882  Sterimol/L: 16.3253 
 
 Surface and Volume Properties
  Accessible surface: 619.978  Positive charged surface: 419.212  Negative charged surface: 200.767  Volume: 347.25
  Hydrophobic surface: 546.283  Hydrophilic surface: 73.695
 
 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.