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ENAMINE-ZINC02665195

 MMsINC code: MMs01284815
Type: Neutral
Formula: C20H21FN2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C(OC(=O)c2ccccc2F)C)cc1
InChI:   InChI=1/C20H21FN2O6S/c1-14(29-20(25)17-4-2-3-5-18(17)21)19(24)22-15-6-8-16(9-7-15)30(26,27)23-10-12-28-13-11-23/h2-9,14H,10-13H2,1H3,(H,22,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=99.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.46 g/mol  logS: -4.59027  SlogP: 2.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328576  Sterimol/B1: 2.20365  Sterimol/B2: 3.60729  Sterimol/B3: 4.0607
  Sterimol/B4: 7.3171  Sterimol/L: 20.8398 
 
 Surface and Volume Properties
  Accessible surface: 696.794  Positive charged surface: 419.512  Negative charged surface: 277.283  Volume: 374.75
  Hydrophobic surface: 542.286  Hydrophilic surface: 154.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.