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ASINEX-ZINC00090237

 MMsINC code: MMs00073196
Type: Neutral
Formula: C16H12N2O2S2
SMILES:   s1c(cc(C(=O)N)c1NC(=O)c1sccc1)-c1ccccc1
InChI:   InChI=1/C16H12N2O2S2/c17-14(19)11-9-13(10-5-2-1-3-6-10)22-16(11)18-15(20)12-7-4-8-21-12/h1-9H,(H2,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=56.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -5.77385  SlogP: 3.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.22295e-07  Sterimol/B1: 2.19163  Sterimol/B2: 2.19246  Sterimol/B3: 3.40635
  Sterimol/B4: 7.79901  Sterimol/L: 17.319 
 
 Surface and Volume Properties
  Accessible surface: 543.041  Positive charged surface: 246.374  Negative charged surface: 296.667  Volume: 288.625
  Hydrophobic surface: 413.563  Hydrophilic surface: 129.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.