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AURORAFEINCHEMIE-ZINC01703951

 MMsINC code: MMs00448819
Type: Neutral
Formula: C19H18O3S
SMILES:   S(OCCc1c2c(ccc1)cccc2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H18O3S/c1-15-9-11-18(12-10-15)23(20,21)22-14-13-17-7-4-6-16-5-2-3-8-19(16)17/h2-12H,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=76.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.416 g/mol  logS: -5.9613  SlogP: 4.09619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760102  Sterimol/B1: 2.91694  Sterimol/B2: 3.4316  Sterimol/B3: 4.37044
  Sterimol/B4: 7.28023  Sterimol/L: 16.0719 
 
 Surface and Volume Properties
  Accessible surface: 574.057  Positive charged surface: 285.053  Negative charged surface: 279.261  Volume: 307.5
  Hydrophobic surface: 501.397  Hydrophilic surface: 72.66
 
 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.