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ASINEX-ZINC02292578

 MMsINC code: MMs00267905
Type: Neutral
Formula: C21H16OS
SMILES:   s1cccc1C1C=C(OC(=C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H16OS/c1-3-8-16(9-4-1)19-14-18(21-12-7-13-23-21)15-20(22-19)17-10-5-2-6-11-17/h1-15,18H

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Potential Energy
Epot(MMFF94)=82.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.424 g/mol  logS: -6.26959  SlogP: 5.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104771  Sterimol/B1: 2.98911  Sterimol/B2: 3.65997  Sterimol/B3: 4.31255
  Sterimol/B4: 10.1069  Sterimol/L: 14.4128 
 
 Surface and Volume Properties
  Accessible surface: 572.019  Positive charged surface: 277.607  Negative charged surface: 294.412  Volume: 314.875
  Hydrophobic surface: 555.821  Hydrophilic surface: 16.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.