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ENAMINE-ZINC02636160

 MMsINC code: MMs01265749
Type: Neutral
Formula: C20H23FN2O4S
SMILES:   s1cc(-c2ccc(F)cc2)c(C(OCC)=O)c1NC(=O)CNCC1OCCC1
InChI:   InChI=1/C20H23FN2O4S/c1-2-26-20(25)18-16(13-5-7-14(21)8-6-13)12-28-19(18)23-17(24)11-22-10-15-4-3-9-27-15/h5-8,12,15,22H,2-4,9-11H2,1H3,(H,23,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.478 g/mol  logS: -5.44424  SlogP: 3.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332105  Sterimol/B1: 2.44853  Sterimol/B2: 2.54758  Sterimol/B3: 4.65438
  Sterimol/B4: 9.15139  Sterimol/L: 21.1159 
 
 Surface and Volume Properties
  Accessible surface: 697.79  Positive charged surface: 450.155  Negative charged surface: 247.635  Volume: 372.5
  Hydrophobic surface: 588.93  Hydrophilic surface: 108.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.