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ENAMINE-ZINC03309724

 MMsINC code: MMs01363132
Type: Neutral
Formula: C19H19F3N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(OC(F)(F)F)cc1)cccc2)CC
InChI:   InChI=1/C19H19F3N2O4S/c1-2-29(26,27)24-12-14-6-4-3-5-13(14)11-17(24)18(25)23-15-7-9-16(10-8-15)28-19(20,21)22/h3-10,17H,2,11-12H2,1H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.431 g/mol  logS: -4.93932  SlogP: 3.98657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928692  Sterimol/B1: 2.15486  Sterimol/B2: 3.04839  Sterimol/B3: 4.95803
  Sterimol/B4: 8.04593  Sterimol/L: 18.9793 
 
 Surface and Volume Properties
  Accessible surface: 625.897  Positive charged surface: 316.796  Negative charged surface: 309.102  Volume: 352.25
  Hydrophobic surface: 419.727  Hydrophilic surface: 206.17
 
 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.