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ENAMINE-ZINC02627703

 MMsINC code: MMs01259984
Type: Neutral
Formula: C23H21FN2O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)N2CCc3c2cccc3)cc1)c1ccc(F)cc1
InChI:   InChI=1/C23H21FN2O4S/c1-25(31(28,29)21-12-6-18(24)7-13-21)19-8-10-20(11-9-19)30-16-23(27)26-15-14-17-4-2-3-5-22(17)26/h2-13H,14-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.495 g/mol  logS: -5.54197  SlogP: 3.61887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025704  Sterimol/B1: 2.3155  Sterimol/B2: 3.71222  Sterimol/B3: 5.13238
  Sterimol/B4: 8.48652  Sterimol/L: 17.2749 
 
 Surface and Volume Properties
  Accessible surface: 686.585  Positive charged surface: 380.326  Negative charged surface: 306.259  Volume: 392
  Hydrophobic surface: 585.559  Hydrophilic surface: 101.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.