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ENAMINE-ZINC06088124

 MMsINC code: MMs01656127
Type: Neutral
Formula: C20H21N6S2+
SMILES:   s1c(\C=N\Nc2[nH+]c3c([nH]2)cccc3)c(nc1N1CCCCC1)-c1sccc1
InChI:   InChI=1/C20H20N6S2/c1-4-10-26(11-5-1)20-24-18(16-9-6-12-27-16)17(28-20)13-21-25-19-22-14-7-2-3-8-15(14)23-19/h2-3,6-9,12-13H,1,4-5,10-11H2,(H2,22,23,25)/p+1/b21-13+

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Potential Energy
Epot(MMFF94)=25.9122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.562 g/mol  logS: -6.32754  SlogP: 4.6033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194587  Sterimol/B1: 2.87482  Sterimol/B2: 3.41607  Sterimol/B3: 4.67528
  Sterimol/B4: 9.53396  Sterimol/L: 18.8382 
 
 Surface and Volume Properties
  Accessible surface: 699.353  Positive charged surface: 453.768  Negative charged surface: 245.585  Volume: 380.25
  Hydrophobic surface: 549.289  Hydrophilic surface: 150.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules


MMs01656128
ENAMINE-ZINC06088124