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IFLAB-ZINC02694671

 MMsINC code: MMs01994751
Type: Neutral
Formula: C18H12O4S
SMILES:   S(Oc1cc2c3c(oc2cc1)cccc3)(=O)(=O)c1ccccc1
InChI:   InChI=1/C18H12O4S/c19-23(20,14-6-2-1-3-7-14)22-13-10-11-18-16(12-13)15-8-4-5-9-17(15)21-18/h1-12H

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Potential Energy
Epot(MMFF94)=79.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.356 g/mol  logS: -6.77422  SlogP: 4.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749427  Sterimol/B1: 2.55338  Sterimol/B2: 2.93607  Sterimol/B3: 3.50034
  Sterimol/B4: 8.37231  Sterimol/L: 13.2728 
 
 Surface and Volume Properties
  Accessible surface: 508.405  Positive charged surface: 241.578  Negative charged surface: 257.872  Volume: 283.25
  Hydrophobic surface: 424.827  Hydrophilic surface: 83.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.