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ENAMINE-ZINC03416144

 MMsINC code: MMs01428953
Type: Neutral
Formula: C25H24FNO6S
SMILES:   S(Oc1ccccc1C(OCC(=O)NC(C)c1ccc(F)cc1)=O)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C25H24FNO6S/c1-16-8-9-17(2)23(14-16)34(30,31)33-22-7-5-4-6-21(22)25(29)32-15-24(28)27-18(3)19-10-12-20(26)13-11-19/h4-14,18H,15H2,1-3H3,(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.532 g/mol  logS: -7.06099  SlogP: 4.33994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433808  Sterimol/B1: 2.36279  Sterimol/B2: 4.65873  Sterimol/B3: 5.23401
  Sterimol/B4: 5.92821  Sterimol/L: 21.601 
 
 Surface and Volume Properties
  Accessible surface: 761.359  Positive charged surface: 411.231  Negative charged surface: 350.128  Volume: 432.375
  Hydrophobic surface: 629.56  Hydrophilic surface: 131.799
 
 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.