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OAKWOOD-ZINC04243515

 MMsINC code: MMs02548752
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)=65.7415 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: 0.0604957  Sterimol/B1: 2.96601  Sterimol/B2: 3.48517  Sterimol/B3: 3.49025
  Sterimol/B4: 5.70691  Sterimol/L: 11.5327 
 
 Surface and Volume Properties
  Accessible surface: 406.452  Positive charged surface: 250.746  Negative charged surface: 155.706  Volume: 197.125
  Hydrophobic surface: 315.95  Hydrophilic surface: 90.502
 
 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