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IFLAB-ZINC00090669

 MMsINC code: MMs01973573
Type: Neutral
Formula: C12H10O4S
SMILES:   S(=O)(=O)(c1cc(O)c(O)cc1)c1ccccc1
InChI:   InChI=1/C12H10O4S/c13-11-7-6-10(8-12(11)14)17(15,16)9-4-2-1-3-5-9/h1-8,13-14H

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Potential Energy
Epot(MMFF94)=57.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -2.62553  SlogP: 1.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129384  Sterimol/B1: 2.19477  Sterimol/B2: 3.6588  Sterimol/B3: 4.10607
  Sterimol/B4: 5.36551  Sterimol/L: 12.8375 
 
 Surface and Volume Properties
  Accessible surface: 434.253  Positive charged surface: 211.281  Negative charged surface: 222.973  Volume: 213.5
  Hydrophobic surface: 280.326  Hydrophilic surface: 153.927
 
 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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Ions/Tautomers related molecules: no related molecules available.