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ASINEX-ZINC04836035

 MMsINC code: MMs00376237
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(CC(=O)Nc1ccc(cc1C)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H15N3O3S/c1-10-5-6-12(11(2)8-10)17-14(20)9-23-16-19-18-15(22-16)13-4-3-7-21-13/h3-8H,9H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=69.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -7.17332  SlogP: 3.67724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00878576  Sterimol/B1: 2.52277  Sterimol/B2: 3.02014  Sterimol/B3: 3.03663
  Sterimol/B4: 5.58721  Sterimol/L: 20.845 
 
 Surface and Volume Properties
  Accessible surface: 596.603  Positive charged surface: 309.04  Negative charged surface: 287.563  Volume: 298.875
  Hydrophobic surface: 435.684  Hydrophilic surface: 160.919
 
 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.