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NCID-ZINC04430723

 MMsINC code: MMs02388403
Type: Tautomer
Formula: C11H12O4S
SMILES:   S(=O)(=O)(C/C(/O)=C/C(=O)C)c1ccccc1
InChI:   InChI=1/C11H12O4S/c1-9(12)7-10(13)8-16(14,15)11-5-3-2-4-6-11/h2-7,13H,8H2,1H3/b10-7-

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Potential Energy
Epot(MMFF94)=58.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -2.04418  SlogP: 1.4912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384476  Sterimol/B1: 2.70615  Sterimol/B2: 3.17218  Sterimol/B3: 3.63958
  Sterimol/B4: 4.96931  Sterimol/L: 14.6679 
 
 Surface and Volume Properties
  Accessible surface: 442.62  Positive charged surface: 230.965  Negative charged surface: 211.655  Volume: 214.625
  Hydrophobic surface: 321.649  Hydrophilic surface: 120.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02388400
NCID-ZINC04430723