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ASINEX-ZINC04511695

 MMsINC code: MMs00346267
Type: Neutral
Formula: C14H10N4O2S
SMILES:   S1c2n(N=C1c1occc1)c(nn2)-c1ccc(OC)cc1
InChI:   InChI=1/C14H10N4O2S/c1-19-10-6-4-9(5-7-10)12-15-16-14-18(12)17-13(21-14)11-3-2-8-20-11/h2-8H,1H3

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Potential Energy
Epot(MMFF94)=91.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.326 g/mol  logS: -5.90317  SlogP: 2.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00662823  Sterimol/B1: 2.47926  Sterimol/B2: 2.48289  Sterimol/B3: 2.51711
  Sterimol/B4: 8.24158  Sterimol/L: 15.5074 
 
 Surface and Volume Properties
  Accessible surface: 521.976  Positive charged surface: 269.604  Negative charged surface: 252.372  Volume: 259.25
  Hydrophobic surface: 418.456  Hydrophilic surface: 103.52
 
 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.