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ASINEX-ZINC00825634

 MMsINC code: MMs00182814
Type: Neutral
Formula: C19H17N3O2S
SMILES:   S(CC(=O)N\N=C\c1ccc(OC)cc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C19H17N3O2S/c1-24-16-9-6-14(7-10-16)12-20-22-18(23)13-25-19-11-8-15-4-2-3-5-17(15)21-19/h2-12H,13H2,1H3,(H,22,23)/b20-12+

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Potential Energy
Epot(MMFF94)=99.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.53617  SlogP: 3.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00211246  Sterimol/B1: 2.37594  Sterimol/B2: 2.37801  Sterimol/B3: 3.81559
  Sterimol/B4: 5.82183  Sterimol/L: 22.2165 
 
 Surface and Volume Properties
  Accessible surface: 643.608  Positive charged surface: 390.591  Negative charged surface: 247.616  Volume: 333.125
  Hydrophobic surface: 496.051  Hydrophilic surface: 147.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00182815
ASINEX-ZINC00825634