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AURORAFEINCHEMIE-ZINC03237494

 MMsINC code: MMs00455753
Type: Neutral
Formula: C21H22N2O4S
SMILES:   s1c2c(nc1COC(=O)C(NC(OCc1ccccc1)=O)C(C)C)cccc2
InChI:   InChI=1/C21H22N2O4S/c1-14(2)19(23-21(25)27-12-15-8-4-3-5-9-15)20(24)26-13-18-22-16-10-6-7-11-17(16)28-18/h3-11,14,19H,12-13H2,1-2H3,(H,23,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=63.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.03158  SlogP: 4.8233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375641  Sterimol/B1: 2.51099  Sterimol/B2: 2.55074  Sterimol/B3: 4.7894
  Sterimol/B4: 6.70897  Sterimol/L: 22.4319 
 
 Surface and Volume Properties
  Accessible surface: 704.476  Positive charged surface: 404.729  Negative charged surface: 299.747  Volume: 375.25
  Hydrophobic surface: 565.46  Hydrophilic surface: 139.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.