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PUBCHEM-ZINC02149234

MMsINC code: MMs02876895

Type: Neutral
Formula: C17H18F3N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(F)(F)F)c1ccc(NC(=O)NCCC)cc1
InChI:   InChI=1/C17H18F3N3O3S/c1-2-11-21-16(24)22-13-7-9-15(10-8-13)27(25,26)23-14-5-3-12(4-6-14)17(18,19)20/h3-10,23H,2,11H2,1H3,(H2,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.6642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.409 g/mol  logS: -4.67556  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067482  Sterimol/B1: 3.66233  Sterimol/B2: 4.3427  Sterimol/B3: 4.4446
  Sterimol/B4: 7.16369  Sterimol/L: 17.7133 
 
 Surface and Volume Properties
  Accessible surface: 635.023  Positive charged surface: 329.577  Negative charged surface: 305.447  Volume: 332.125
  Hydrophobic surface: 361.467  Hydrophilic surface: 273.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.