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ASINEX-ZINC00786511

 MMsINC code: MMs00163983
Type: Neutral
Formula: C19H18N4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C19H18N4O5S/c1-27-17-12-16(21-19(22-17)28-2)23-29(25,26)15-10-8-14(9-11-15)20-18(24)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,24)(H,21,22,23)

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Potential Energy
Epot(MMFF94)=36.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.442 g/mol  logS: -5.24459  SlogP: 2.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680743  Sterimol/B1: 2.2833  Sterimol/B2: 2.85142  Sterimol/B3: 6.04006
  Sterimol/B4: 8.51656  Sterimol/L: 18.5837 
 
 Surface and Volume Properties
  Accessible surface: 660.547  Positive charged surface: 406.574  Negative charged surface: 253.973  Volume: 360
  Hydrophobic surface: 490.633  Hydrophilic surface: 169.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.