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PUBCHEM-ZINC06173333

 MMsINC code: MMs03579966
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N=Nc1c2c(n(C)c1O)cccc2
InChI:   InChI=1/C20H22N4O4S/c1-4-24(5-2)29(27,28)15-10-8-9-14(13-15)19(25)22-21-18-16-11-6-7-12-17(16)23(3)20(18)26/h6-13,26H,4-5H2,1-3H3/b22-21+

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Potential Energy
Epot(MMFF94)=81.6346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -4.31023  SlogP: 4.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313141  Sterimol/B1: 2.35236  Sterimol/B2: 3.25476  Sterimol/B3: 5.43076
  Sterimol/B4: 7.00767  Sterimol/L: 20.1063 
 
 Surface and Volume Properties
  Accessible surface: 672.273  Positive charged surface: 386.313  Negative charged surface: 280.807  Volume: 379.5
  Hydrophobic surface: 503.268  Hydrophilic surface: 169.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.