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ASINEX-ZINC00080245

 MMsINC code: MMs00070996
Type: Neutral
Formula: C21H18O2S
SMILES:   s1cccc1C1c2c(OC(=C1C)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C21H18O2S/c1-14-20(19-8-5-13-24-19)17-6-3-4-7-18(17)23-21(14)15-9-11-16(22-2)12-10-15/h3-13,20H,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=97.0647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.439 g/mol  logS: -5.79507  SlogP: 5.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121102  Sterimol/B1: 2.56767  Sterimol/B2: 4.03485  Sterimol/B3: 5.50175
  Sterimol/B4: 7.50424  Sterimol/L: 15.7135 
 
 Surface and Volume Properties
  Accessible surface: 577.969  Positive charged surface: 344.585  Negative charged surface: 233.383  Volume: 323.875
  Hydrophobic surface: 566.375  Hydrophilic surface: 11.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.