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KEYORGANICS-ZINC01388367

 MMsINC code: MMs02097887
Type: Ionized
Formula: C20H23F4N2OS+
SMILES:   S(CC(O)C[NH+]1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1ccc(F)cc1
InChI:   InChI=1/C20H22F4N2OS/c21-16-4-6-19(7-5-16)28-14-18(27)13-25-8-10-26(11-9-25)17-3-1-2-15(12-17)20(22,23)24/h1-7,12,18,27H,8-11,13-14H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.475 g/mol  logS: -5.29936  SlogP: 3.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271734  Sterimol/B1: 2.4348  Sterimol/B2: 3.34447  Sterimol/B3: 3.63539
  Sterimol/B4: 6.16385  Sterimol/L: 21.5269 
 
 Surface and Volume Properties
  Accessible surface: 670.855  Positive charged surface: 373.511  Negative charged surface: 297.344  Volume: 368.625
  Hydrophobic surface: 484.354  Hydrophilic surface: 186.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02097886
KEYORGANICS-ZINC01388367