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ASINEX-ZINC04939129

 MMsINC code: MMs00406480
Type: Neutral
Formula: C17H14N4O2S
SMILES:   S1c2n(N=C1\C=C\c1ccccc1OC)c(nn2)-c1ccoc1C
InChI:   InChI=1/C17H14N4O2S/c1-11-13(9-10-23-11)16-18-19-17-21(16)20-15(24-17)8-7-12-5-3-4-6-14(12)22-2/h3-10H,1-2H3/b8-7+

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Potential Energy
Epot(MMFF94)=106.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.391 g/mol  logS: -6.56946  SlogP: 3.83582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00349919  Sterimol/B1: 2.35891  Sterimol/B2: 2.51007  Sterimol/B3: 3.94169
  Sterimol/B4: 5.93725  Sterimol/L: 17.7542 
 
 Surface and Volume Properties
  Accessible surface: 582.278  Positive charged surface: 299.552  Negative charged surface: 282.727  Volume: 307.25
  Hydrophobic surface: 494.721  Hydrophilic surface: 87.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.