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ASINEX-ZINC02480166

 MMsINC code: MMs00272729
Type: Neutral
Formula: C15H14N4S+2
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C15H12N4S/c1-2-6-11-10(5-1)16-14(17-11)9-20-15-18-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,16,17)(H,18,19)/p+2

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Potential Energy
Epot(MMFF94)=31.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -5.39836  SlogP: 2.8361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00996735  Sterimol/B1: 2.48414  Sterimol/B2: 3.31027  Sterimol/B3: 3.39034
  Sterimol/B4: 4.72221  Sterimol/L: 17.582 
 
 Surface and Volume Properties
  Accessible surface: 535.415  Positive charged surface: 338.628  Negative charged surface: 196.787  Volume: 265.75
  Hydrophobic surface: 349.767  Hydrophilic surface: 185.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00272730
ASINEX-ZINC02480166