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ASINEX-ZINC00089095

 MMsINC code: MMs00073030
Type: Neutral
Formula: C15H14N5S2+
SMILES:   s1cc(nc1Nc1ccc(N)cc1)-c1n2C=CSc2[nH+]c1C
InChI:   InChI=1/C15H13N5S2/c1-9-13(20-6-7-21-15(20)17-9)12-8-22-14(19-12)18-11-4-2-10(16)3-5-11/h2-8H,16H2,1H3,(H,18,19)/p+1

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Potential Energy
Epot(MMFF94)=59.4777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.444 g/mol  logS: -4.56425  SlogP: 3.59382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133899  Sterimol/B1: 2.26887  Sterimol/B2: 2.74596  Sterimol/B3: 3.25184
  Sterimol/B4: 7.62696  Sterimol/L: 17.9305 
 
 Surface and Volume Properties
  Accessible surface: 563.357  Positive charged surface: 331.811  Negative charged surface: 231.545  Volume: 294.375
  Hydrophobic surface: 399.965  Hydrophilic surface: 163.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00073031
ASINEX-ZINC00089095