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ENAMINE-ZINC03248919

 MMsINC code: MMs01329460
Type: Neutral
Formula: C27H29F3N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1c(cccc1CC)CC)c1cc(ccc1)C(F)(F)F)c1cc(cc
c1C)C
InChI:   InChI=1/C27H29F3N2O3S/c1-5-20-9-7-10-21(6-2)26(20)31-25(33)17-32(23-12-8-11-22(16-23)27(28,29)30)36(34,35)24-15-18(3)13-14-19(24)4/h7-16H,5-6,17H2,1-4H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.6 g/mol  logS: -8.16105  SlogP: 6.59248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140722  Sterimol/B1: 3.06326  Sterimol/B2: 5.17967  Sterimol/B3: 6.25839
  Sterimol/B4: 7.93681  Sterimol/L: 17.8675 
 
 Surface and Volume Properties
  Accessible surface: 731.486  Positive charged surface: 371.995  Negative charged surface: 359.491  Volume: 469.875
  Hydrophobic surface: 550.838  Hydrophilic surface: 180.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.