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ENAMINE-ZINC03335670

 MMsINC code: MMs01379613
Type: Neutral
Formula: C28H25FN2O5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)c1cc(n(c1C)-c1ccc(F)
cc1)C)=O
InChI:   InChI=1/C28H25FN2O5S/c1-19-15-26(20(2)31(19)24-13-11-23(29)12-14-24)27(32)18-36-28(33)22-9-6-10-25(16-22)37(34,35)30-17-21-7-4-3-5-8-21/h3-16,30H,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.581 g/mol  logS: -6.55459  SlogP: 5.01784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407908  Sterimol/B1: 2.68127  Sterimol/B2: 2.75631  Sterimol/B3: 6.54073
  Sterimol/B4: 8.27342  Sterimol/L: 24.2978 
 
 Surface and Volume Properties
  Accessible surface: 838.105  Positive charged surface: 433.846  Negative charged surface: 404.259  Volume: 473.625
  Hydrophobic surface: 681.096  Hydrophilic surface: 157.009
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.