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PUBCHEM-ZINC06473356

 MMsINC code: MMs03753493
Type: Neutral
Formula: C15H17F3N2O3S
SMILES:   S(=O)(=O)(NC1CCC1)c1cc2c(CCN(C2)C(=O)C(F)(F)F)cc1
InChI:   InChI=1/C15H17F3N2O3S/c16-15(17,18)14(21)20-7-6-10-4-5-13(8-11(10)9-20)24(22,23)19-12-2-1-3-12/h4-5,8,12,19H,1-3,6-7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.372 g/mol  logS: -3.28401  SlogP: 2.65067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109062  Sterimol/B1: 2.29309  Sterimol/B2: 3.4184  Sterimol/B3: 4.51583
  Sterimol/B4: 8.24535  Sterimol/L: 13.7096 
 
 Surface and Volume Properties
  Accessible surface: 545.241  Positive charged surface: 167.502  Negative charged surface: 225.075  Volume: 293.375
  Hydrophobic surface: 336.358  Hydrophilic surface: 208.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.