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ENAMINE-ZINC03487229

 MMsINC code: MMs01469109
Type: Neutral
Formula: C25H25FN2O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)NC(C)c1ccc(F)cc
1)=O
InChI:   InChI=1/C25H25FN2O5S/c1-17-7-13-22(14-8-17)28(3)34(31,32)23-6-4-5-20(15-23)25(30)33-16-24(29)27-18(2)19-9-11-21(26)12-10-19/h4-15,18H,16H2,1-3H3,(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.548 g/mol  logS: -6.54061  SlogP: 4.08892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406101  Sterimol/B1: 1.969  Sterimol/B2: 3.86149  Sterimol/B3: 3.96415
  Sterimol/B4: 10.9534  Sterimol/L: 20.1458 
 
 Surface and Volume Properties
  Accessible surface: 793.381  Positive charged surface: 452.65  Negative charged surface: 340.731  Volume: 442.875
  Hydrophobic surface: 646.595  Hydrophilic surface: 146.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.