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COMGENEX-ZINC06766649

 MMsINC code: MMs01202143
Type: Neutral
Formula: C20H23FN2O4S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)NC(C)C)C1CC1)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H23FN2O4S/c1-14(2)22-20(24)23(17-8-9-17)13-15-4-3-5-18(12-15)27-28(25,26)19-10-6-16(21)7-11-19/h3-7,10-12,14,17H,8-9,13H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=80.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.478 g/mol  logS: -4.86535  SlogP: 3.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219609  Sterimol/B1: 2.61584  Sterimol/B2: 4.35164  Sterimol/B3: 4.90088
  Sterimol/B4: 8.66494  Sterimol/L: 13.4291 
 
 Surface and Volume Properties
  Accessible surface: 626.551  Positive charged surface: 350.041  Negative charged surface: 276.51  Volume: 369.75
  Hydrophobic surface: 446.642  Hydrophilic surface: 179.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.