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PUBCHEM-ZINC06636136

 MMsINC code: MMs03832394
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CCC)CCC)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C19H22N4O3S2/c1-3-10-23(11-4-2)28(25,26)15-7-8-16-17(12-15)27-19(21-16)22-18(24)14-6-5-9-20-13-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=53.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.3551  SlogP: 3.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435939  Sterimol/B1: 2.02828  Sterimol/B2: 2.7006  Sterimol/B3: 5.54981
  Sterimol/B4: 8.07593  Sterimol/L: 20.9984 
 
 Surface and Volume Properties
  Accessible surface: 672.069  Positive charged surface: 408.738  Negative charged surface: 263.331  Volume: 376.75
  Hydrophobic surface: 490.095  Hydrophilic surface: 181.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.