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ACROSORGANICS-ZINC04243158

 MMsINC code: MMs00016802
Type: Tautomer
Formula: C10H5F7O2S
SMILES:   s1cccc1C(=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/h1-4,19H/b7-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.2 g/mol  logS: -4.16603  SlogP: 5.4653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0282685  Sterimol/B1: 2.61372  Sterimol/B2: 2.70818  Sterimol/B3: 2.80404
  Sterimol/B4: 4.95367  Sterimol/L: 14.3483 
 
 Surface and Volume Properties
  Accessible surface: 431.417  Positive charged surface: 98.5002  Negative charged surface: 332.917  Volume: 209
  Hydrophobic surface: 203.205  Hydrophilic surface: 228.212
 
 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