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PUBCHEM-ZINC06473358

 MMsINC code: MMs03753495
Type: Neutral
Formula: C15H15F3N2O4S2
SMILES:   S1CCC(NS(=O)(=O)c2cc3c(CCN(C3)C(=O)C(F)(F)F)cc2)C1=O
InChI:   InChI=1/C15H15F3N2O4S2/c16-15(17,18)14(22)20-5-3-9-1-2-11(7-10(9)8-20)26(23,24)19-12-4-6-25-13(12)21/h1-2,7,12,19H,3-6,8H2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.421 g/mol  logS: -4.25966  SlogP: 2.13027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10731  Sterimol/B1: 2.4282  Sterimol/B2: 3.74995  Sterimol/B3: 4.57483
  Sterimol/B4: 8.4587  Sterimol/L: 13.3651 
 
 Surface and Volume Properties
  Accessible surface: 548.414  Positive charged surface: 270.821  Negative charged surface: 277.594  Volume: 310.625
  Hydrophobic surface: 277.8  Hydrophilic surface: 270.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.