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ASINEX-ZINC00473214

 MMsINC code: MMs00136626
Type: Neutral
Formula: C18H14N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N2C(=O)CCC2=O)cc1)C
InChI:   InChI=1/C18H14N2O2S/c1-11-2-7-14-15(10-11)23-18(19-14)12-3-5-13(6-4-12)20-16(21)8-9-17(20)22/h2-7,10H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=70.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.388 g/mol  logS: -5.62566  SlogP: 3.92512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192317  Sterimol/B1: 3.29143  Sterimol/B2: 3.61372  Sterimol/B3: 3.75316
  Sterimol/B4: 4.65806  Sterimol/L: 18.1506 
 
 Surface and Volume Properties
  Accessible surface: 563.601  Positive charged surface: 300.324  Negative charged surface: 263.277  Volume: 296.125
  Hydrophobic surface: 459.682  Hydrophilic surface: 103.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.