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PUBCHEM-ZINC05139553

 MMsINC code: MMs03211518
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1c2c(nc1N=Nc1ccc(N(CCCS(O)(=O)=O)CC)cc1C)cccc2
InChI:   InChI=1/C19H22N4O3S2/c1-3-23(11-6-12-28(24,25)26)15-9-10-16(14(2)13-15)21-22-19-20-17-7-4-5-8-18(17)27-19/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,24,25,26)/b22-21+

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Potential Energy
Epot(MMFF94)=75.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -5.20194  SlogP: 4.55862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302247  Sterimol/B1: 2.30111  Sterimol/B2: 2.38108  Sterimol/B3: 4.72413
  Sterimol/B4: 9.72199  Sterimol/L: 19.893 
 
 Surface and Volume Properties
  Accessible surface: 692.256  Positive charged surface: 378.342  Negative charged surface: 313.914  Volume: 374.375
  Hydrophobic surface: 496.364  Hydrophilic surface: 195.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03211519
PUBCHEM-ZINC05139553