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PUBCHEM-ZINC00600182

 MMsINC code: MMs02711452
Type: Neutral
Formula: C17H16F3N3O3S
SMILES:   S(=O)(=O)(Nc1ncc(cc1NC(=O)c1cc2CCCc2cc1)C(F)(F)F)C
InChI:   InChI=1/C17H16F3N3O3S/c1-27(25,26)23-15-14(8-13(9-21-15)17(18,19)20)22-16(24)12-6-5-10-3-2-4-11(10)7-12/h5-9H,2-4H2,1H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.393 g/mol  logS: -4.66354  SlogP: 3.52434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475407  Sterimol/B1: 2.19601  Sterimol/B2: 3.27852  Sterimol/B3: 4.49264
  Sterimol/B4: 8.62162  Sterimol/L: 15.9885 
 
 Surface and Volume Properties
  Accessible surface: 607.57  Positive charged surface: 304.622  Negative charged surface: 302.948  Volume: 322.25
  Hydrophobic surface: 379.732  Hydrophilic surface: 227.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.