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ENAMINE-ZINC03237495

 MMsINC code: MMs01322812
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-/m1/s1

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Potential Energy
Epot(MMFF94)=64.4616 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: 0.0366105  Sterimol/B1: 2.53581  Sterimol/B2: 3.14109  Sterimol/B3: 5.00553
  Sterimol/B4: 6.33796  Sterimol/L: 22.501 
 
 Surface and Volume Properties
  Accessible surface: 693.926  Positive charged surface: 402.086  Negative charged surface: 291.84  Volume: 375.375
  Hydrophobic surface: 548.799  Hydrophilic surface: 145.127
 
 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.