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KEYORGANICS-ZINC01403459

 MMsINC code: MMs02108094
Type: Neutral
Formula: C23H20O5S
SMILES:   S1(=O)c2c(ccc(OC)c2)C(Oc2ccc(OC)cc2)=C1c1ccc(OC)cc1
InChI:   InChI=1/C23H20O5S/c1-25-16-6-4-15(5-7-16)23-22(28-18-10-8-17(26-2)9-11-18)20-13-12-19(27-3)14-21(20)29(23)24/h4-14H,1-3H3/t29-/m1/s1

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Potential Energy
Epot(MMFF94)=144.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.474 g/mol  logS: -6.1066  SlogP: 4.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993808  Sterimol/B1: 3.48681  Sterimol/B2: 4.63833  Sterimol/B3: 5.24611
  Sterimol/B4: 7.77664  Sterimol/L: 18.3287 
 
 Surface and Volume Properties
  Accessible surface: 664.629  Positive charged surface: 460.999  Negative charged surface: 203.63  Volume: 376.375
  Hydrophobic surface: 584.966  Hydrophilic surface: 79.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.