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IBS-ZINC00352149

 MMsINC code: MMs01735175
Type: Neutral
Formula: C15H14N5S2+
SMILES:   s1cccc1-c1nnc(SCc2[nH+]c3c([nH]2)cccc3)n1C
InChI:   InChI=1/C15H13N5S2/c1-20-14(12-7-4-8-21-12)18-19-15(20)22-9-13-16-10-5-2-3-6-11(10)17-13/h2-8H,9H2,1H3,(H,16,17)/p+1

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Potential Energy
Epot(MMFF94)=34.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.444 g/mol  logS: -5.80377  SlogP: 3.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399163  Sterimol/B1: 2.18367  Sterimol/B2: 2.47237  Sterimol/B3: 4.67913
  Sterimol/B4: 4.91538  Sterimol/L: 19.1364 
 
 Surface and Volume Properties
  Accessible surface: 571.944  Positive charged surface: 331.429  Negative charged surface: 240.515  Volume: 296
  Hydrophobic surface: 422.151  Hydrophilic surface: 149.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01735176
IBS-ZINC00352149