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ASINEX-ZINC04697695

 MMsINC code: MMs00361147
Type: Neutral
Formula: C14H9NO2S
SMILES:   s1cccc1\C=C/1\N=C(OC\1=O)c1ccccc1
InChI:   InChI=1/C14H9NO2S/c16-14-12(9-11-7-4-8-18-11)15-13(17-14)10-5-2-1-3-6-10/h1-9H/b12-9-

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Potential Energy
Epot(MMFF94)=64.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.297 g/mol  logS: -4.86368  SlogP: 3.0926  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.61962e-07  Sterimol/B1: 2.17566  Sterimol/B2: 2.19434  Sterimol/B3: 3.47449
  Sterimol/B4: 6.98487  Sterimol/L: 14.3691 
 
 Surface and Volume Properties
  Accessible surface: 459.114  Positive charged surface: 210.443  Negative charged surface: 248.671  Volume: 233.875
  Hydrophobic surface: 381.756  Hydrophilic surface: 77.358
 
 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.