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ASINEX-ZINC05006072

 MMsINC code: MMs00433908
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1OC)=N/N=C/c1occc1
InChI:   InChI=1/C16H15N3O3S/c1-21-13-7-3-2-5-11(13)9-14-15(20)18-16(23-14)19-17-10-12-6-4-8-22-12/h2-8,10,14H,9H2,1H3,(H,18,19,20)/b17-10+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -5.08033  SlogP: 2.45237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205326  Sterimol/B1: 1.969  Sterimol/B2: 2.38545  Sterimol/B3: 3.73671
  Sterimol/B4: 7.99826  Sterimol/L: 18.5857 
 
 Surface and Volume Properties
  Accessible surface: 584.754  Positive charged surface: 346.692  Negative charged surface: 238.062  Volume: 297.625
  Hydrophobic surface: 433.578  Hydrophilic surface: 151.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.