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ASINEX-ZINC00421916

 MMsINC code: MMs00134010
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(CC(=O)Nc1c(cccc1C)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H15N3O3S/c1-10-5-3-6-11(2)14(10)17-13(20)9-23-16-19-18-15(22-16)12-7-4-8-21-12/h3-8H,9H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=80.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -6.85987  SlogP: 3.67724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200717  Sterimol/B1: 2.13493  Sterimol/B2: 2.20959  Sterimol/B3: 3.6263
  Sterimol/B4: 6.98369  Sterimol/L: 19.7747 
 
 Surface and Volume Properties
  Accessible surface: 578.708  Positive charged surface: 297.244  Negative charged surface: 281.464  Volume: 296.875
  Hydrophobic surface: 426.507  Hydrophilic surface: 152.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.