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ASINEX-ZINC02996785

 MMsINC code: MMs00282990
Type: Neutral
Formula: C13H16N4O2S
SMILES:   S(CCOc1ccc(OC)cc1)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H16N4O2S/c1-18-9-2-4-10(5-3-9)19-6-7-20-13-16-11(14)8-12(15)17-13/h2-5,8H,6-7H2,1H3,(H4,14,15,16,17)

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Potential Energy
Epot(MMFF94)=22.5708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.363 g/mol  logS: -3.87026  SlogP: 1.8207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00541559  Sterimol/B1: 2.37453  Sterimol/B2: 2.37914  Sterimol/B3: 3.25138
  Sterimol/B4: 5.4039  Sterimol/L: 18.9999 
 
 Surface and Volume Properties
  Accessible surface: 556.012  Positive charged surface: 386.58  Negative charged surface: 169.432  Volume: 270.5
  Hydrophobic surface: 319.949  Hydrophilic surface: 236.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.