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OAKWOOD-ZINC04243515

 MMsINC code: MMs02548750
Type: Tautomer
Formula: C10H10O4S
SMILES:   s1cccc1/C(/O)=C(/C(=O)C)\C(OC)=O
InChI:   InChI=1/C10H10O4S/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,12H,1-2H3/b9-8-

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Potential Energy
Epot(MMFF94)=47.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.252 g/mol  logS: -2.10148  SlogP: 1.7792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0475088  Sterimol/B1: 2.42482  Sterimol/B2: 2.80437  Sterimol/B3: 3.40638
  Sterimol/B4: 6.30322  Sterimol/L: 13.0146 
 
 Surface and Volume Properties
  Accessible surface: 407.642  Positive charged surface: 243.428  Negative charged surface: 164.214  Volume: 197.5
  Hydrophobic surface: 310.939  Hydrophilic surface: 96.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02548748
OAKWOOD-ZINC04243515