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PUBCHEM-ZINC00997785

 MMsINC code: MMs02752729
Type: Neutral
Formula: C15H19F3N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(F)(F)F)C(C)(C)C
InChI:   InChI=1/C15H19F3N2O2S/c1-14(2,3)7-4-5-8-9(6-7)23-12(10(8)11(19)21)20-13(22)15(16,17)18/h7H,4-6H2,1-3H3,(H2,19,21)(H,20,22)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.389 g/mol  logS: -6.03678  SlogP: 3.91864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636874  Sterimol/B1: 1.969  Sterimol/B2: 3.95318  Sterimol/B3: 4.80361
  Sterimol/B4: 5.6484  Sterimol/L: 15.2906 
 
 Surface and Volume Properties
  Accessible surface: 540.891  Positive charged surface: 275.34  Negative charged surface: 265.551  Volume: 294
  Hydrophobic surface: 243.768  Hydrophilic surface: 297.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.