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NCID-ZINC01596510

 MMsINC code: MMs02250489
Type: Tautomer
Formula: C11H7F7O2S
SMILES:   s1ccc(C)c1/C(/O)=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI:   InChI=1/C11H7F7O2S/c1-5-2-3-21-8(5)6(19)4-7(20)9(12,13)10(14,15)11(16,17)18/h2-4,19H,1H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.227 g/mol  logS: -4.3265  SlogP: 5.61712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153159  Sterimol/B1: 2.13056  Sterimol/B2: 3.65627  Sterimol/B3: 4.58747
  Sterimol/B4: 5.88469  Sterimol/L: 12.836 
 
 Surface and Volume Properties
  Accessible surface: 451.2  Positive charged surface: 125.82  Negative charged surface: 325.38  Volume: 226.5
  Hydrophobic surface: 204.089  Hydrophilic surface: 247.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02250486
NCID-ZINC01596510