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CHEMDIV-ZINC03199812

 MMsINC code: MMs00910253
Type: Neutral
Formula: C16H12O2S
SMILES:   S1c2c(cccc2)C(=O)C=C1c1ccc(OC)cc1
InChI:   InChI=1/C16H12O2S/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=90.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -4.65397  SlogP: 4.0247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00301869  Sterimol/B1: 2.37442  Sterimol/B2: 2.3747  Sterimol/B3: 4.2386
  Sterimol/B4: 4.50381  Sterimol/L: 16.8095 
 
 Surface and Volume Properties
  Accessible surface: 486.152  Positive charged surface: 274.049  Negative charged surface: 212.103  Volume: 253.5
  Hydrophobic surface: 409.501  Hydrophilic surface: 76.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.