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NANOSIN-ZINC04744975

 MMsINC code: MMs02210839
Type: Neutral
Formula: C20H18O4S
SMILES:   S(Oc1cc(Oc2ccccc2)ccc1)(=O)(=O)CCc1ccccc1
InChI:   InChI=1/C20H18O4S/c21-25(22,15-14-17-8-3-1-4-9-17)24-20-13-7-12-19(16-20)23-18-10-5-2-6-11-18/h1-13,16H,14-15H2

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Potential Energy
Epot(MMFF94)=89.7999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.426 g/mol  logS: -5.27043  SlogP: 4.43017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739741  Sterimol/B1: 2.50163  Sterimol/B2: 3.53323  Sterimol/B3: 3.57694
  Sterimol/B4: 8.92745  Sterimol/L: 15.7459 
 
 Surface and Volume Properties
  Accessible surface: 613.87  Positive charged surface: 316.967  Negative charged surface: 296.903  Volume: 329.125
  Hydrophobic surface: 540.57  Hydrophilic surface: 73.3
 
 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.