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ENAMINE-ZINC02621277

 MMsINC code: MMs01255536
Type: Neutral
Formula: C28H25F3N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(OC(C(=O)N1CC
c2c1cccc2)C)=O
InChI:   InChI=1/C28H25F3N2O5S/c1-3-15-33(23-11-7-10-22(18-23)28(29,30)31)39(36,37)24-12-6-9-21(17-24)27(35)38-19(2)26(34)32-16-14-20-8-4-5-13-25(20)32/h3-13,17-19H,1,14-16H2,2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=148.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.577 g/mol  logS: -7.45833  SlogP: 5.53277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366252  Sterimol/B1: 2.33275  Sterimol/B2: 4.43297  Sterimol/B3: 6.57404
  Sterimol/B4: 6.59662  Sterimol/L: 23.3488 
 
 Surface and Volume Properties
  Accessible surface: 818.42  Positive charged surface: 395.154  Negative charged surface: 423.266  Volume: 482.5
  Hydrophobic surface: 548.654  Hydrophilic surface: 269.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.