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PUBCHEM-ZINC05530101

 MMsINC code: MMs03299514
Type: Neutral
Formula: C14H13F7N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C
InChI:   InChI=1/C14H13F7N2O2S/c1-5-2-3-6-7(4-5)26-10(8(6)9(22)24)23-11(25)12(15,16)13(17,18)14(19,20)21/h5H,2-4H2,1H3,(H2,22,24)(H,23,25)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=76.2926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.322 g/mol  logS: -5.8978  SlogP: 5.00284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0382877  Sterimol/B1: 2.4495  Sterimol/B2: 3.11451  Sterimol/B3: 3.32002
  Sterimol/B4: 7.32394  Sterimol/L: 16.6652 
 
 Surface and Volume Properties
  Accessible surface: 557.65  Positive charged surface: 247.233  Negative charged surface: 310.417  Volume: 291.75
  Hydrophobic surface: 219.547  Hydrophilic surface: 338.103
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.