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COMGENEX-ZINC06766927

 MMsINC code: MMs01202393
Type: Neutral
Formula: C20H23FN2O4S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)NC(C)C)C1CC1)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H23FN2O4S/c1-14(2)22-20(24)23(17-7-8-17)13-15-3-9-18(10-4-15)27-28(25,26)19-11-5-16(21)6-12-19/h3-6,9-12,14,17H,7-8,13H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=80.0504 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: 0.0991725  Sterimol/B1: 2.50338  Sterimol/B2: 3.44127  Sterimol/B3: 4.69729
  Sterimol/B4: 8.2084  Sterimol/L: 15.7749 
 
 Surface and Volume Properties
  Accessible surface: 637.729  Positive charged surface: 358.166  Negative charged surface: 279.563  Volume: 366.5
  Hydrophobic surface: 458.06  Hydrophilic surface: 179.669
 
 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.