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COMGENEX-ZINC06766023

 MMsINC code: MMs01201522
Type: Neutral
Formula: C19H23FN2O4S
SMILES:   S(Oc1cc(ccc1)CN(Cc1ccc(F)cc1)C(=O)NCC)(=O)(=O)CC
InChI:   InChI=1/C19H23FN2O4S/c1-3-21-19(23)22(13-15-8-10-17(20)11-9-15)14-16-6-5-7-18(12-16)26-27(24,25)4-2/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=49.1714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.467 g/mol  logS: -4.25701  SlogP: 3.8187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123649  Sterimol/B1: 2.49117  Sterimol/B2: 3.25932  Sterimol/B3: 4.69017
  Sterimol/B4: 9.75042  Sterimol/L: 16.5908 
 
 Surface and Volume Properties
  Accessible surface: 623.21  Positive charged surface: 348.438  Negative charged surface: 274.772  Volume: 360.5
  Hydrophobic surface: 470.736  Hydrophilic surface: 152.474
 
 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.