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PUBCHEM-ZINC00987871

 MMsINC code: MMs02750356
Type: Neutral
Formula: C17H19F3N4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cccnc1Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H19F3N4O2S/c1-23-8-10-24(11-9-23)27(25,26)15-6-3-7-21-16(15)22-14-5-2-4-13(12-14)17(18,19)20/h2-7,12H,8-11H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.425 g/mol  logS: -3.07516  SlogP: 3.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260199  Sterimol/B1: 2.372  Sterimol/B2: 2.6461  Sterimol/B3: 6.51967
  Sterimol/B4: 9.48426  Sterimol/L: 13.4615 
 
 Surface and Volume Properties
  Accessible surface: 577.416  Positive charged surface: 340.685  Negative charged surface: 236.731  Volume: 335
  Hydrophobic surface: 405.491  Hydrophilic surface: 171.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02750357
PUBCHEM-ZINC00987871