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ENAMINE-ZINC03320486

 MMsINC code: MMs01369952
Type: Neutral
Formula: C19H20BrF3N2O3S
SMILES:   Brc1cc(S(=O)(=O)N2CCN(CC2)c2cc(ccc2)C(F)(F)F)c(OCC)cc1
InChI:   InChI=1/C19H20BrF3N2O3S/c1-2-28-17-7-6-15(20)13-18(17)29(26,27)25-10-8-24(9-11-25)16-5-3-4-14(12-16)19(21,22)23/h3-7,12-13H,2,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=144.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.344 g/mol  logS: -5.69356  SlogP: 4.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226919  Sterimol/B1: 2.48184  Sterimol/B2: 3.92707  Sterimol/B3: 6.2319
  Sterimol/B4: 9.04799  Sterimol/L: 14.8519 
 
 Surface and Volume Properties
  Accessible surface: 637.918  Positive charged surface: 275.946  Negative charged surface: 361.973  Volume: 377.75
  Hydrophobic surface: 450.505  Hydrophilic surface: 187.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.