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IBS-ZINC00537025

 MMsINC code: MMs01749835
Type: Neutral
Formula: C20H16N2O2S
SMILES:   s1c(ccc1C(=O)Nc1c2c(ccc1)cccc2)-c1c(noc1C)C
InChI:   InChI=1/C20H16N2O2S/c1-12-19(13(2)24-22-12)17-10-11-18(25-17)20(23)21-16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=98.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -6.70773  SlogP: 5.42544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389439  Sterimol/B1: 2.21625  Sterimol/B2: 2.36633  Sterimol/B3: 4.83303
  Sterimol/B4: 7.56095  Sterimol/L: 16.7341 
 
 Surface and Volume Properties
  Accessible surface: 603.417  Positive charged surface: 293.586  Negative charged surface: 298.2  Volume: 327.375
  Hydrophobic surface: 541.539  Hydrophilic surface: 61.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.