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ASINEX-ZINC04993790

 MMsINC code: MMs00426279
Type: Neutral
Formula: C16H20N5S2+
SMILES:   s1c(ccc1C)C[NH2+]CCCSc1nnnn1-c1ccccc1
InChI:   InChI=1/C16H19N5S2/c1-13-8-9-15(23-13)12-17-10-5-11-22-16-18-19-20-21(16)14-6-3-2-4-7-14/h2-4,6-9,17H,5,10-12H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=44.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.503 g/mol  logS: -4.50875  SlogP: 2.54442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238242  Sterimol/B1: 2.36493  Sterimol/B2: 2.72626  Sterimol/B3: 4.70024
  Sterimol/B4: 7.11005  Sterimol/L: 20.7 
 
 Surface and Volume Properties
  Accessible surface: 636.088  Positive charged surface: 345.906  Negative charged surface: 255.724  Volume: 331.25
  Hydrophobic surface: 536.869  Hydrophilic surface: 99.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00426280
ASINEX-ZINC04993790