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ACROSORGANICS-ZINC04243158

 MMsINC code: MMs00016803
Type: Tautomer
Formula: C10H5F7O2S
SMILES:   s1cccc1/C(/O)=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI:   InChI=1/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-4,18H/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.2 g/mol  logS: -4.16603  SlogP: 5.3087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0789619  Sterimol/B1: 3.13103  Sterimol/B2: 3.29245  Sterimol/B3: 3.66929
  Sterimol/B4: 5.43421  Sterimol/L: 12.955 
 
 Surface and Volume Properties
  Accessible surface: 426.562  Positive charged surface: 115.127  Negative charged surface: 311.435  Volume: 209.625
  Hydrophobic surface: 177.165  Hydrophilic surface: 249.397
 
 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:


MMs00016799
ACROSORGANICS-ZINC04243158