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PEAKDALE-ZINC01496025

 MMsINC code: MMs02609755
Type: Neutral
Formula: C19H22F3NO3S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(Oc1ccc(cc1)C(F)(F)F)CCN(C)C
InChI:   InChI=1/C19H22F3NO3S/c1-23(2)13-12-18(14-4-10-17(11-5-14)27(3,24)25)26-16-8-6-15(7-9-16)19(20,21)22/h4-11,18H,12-13H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.449 g/mol  logS: -4.50006  SlogP: 4.5877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904252  Sterimol/B1: 3.0654  Sterimol/B2: 3.41846  Sterimol/B3: 4.32696
  Sterimol/B4: 9.32268  Sterimol/L: 16.4419 
 
 Surface and Volume Properties
  Accessible surface: 646.648  Positive charged surface: 349.947  Negative charged surface: 296.701  Volume: 351.75
  Hydrophobic surface: 473.76  Hydrophilic surface: 172.888
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02609756
PEAKDALE-ZINC01496025