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PUBCHEM-ZINC02571206

 MMsINC code: MMs02902811
Type: Neutral
Formula: C19H20N4O6S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC=C2C(OC(OC2=O)(C)C)=O)cc1
InChI:   InChI=1/C19H20N4O6S/c1-11-9-16(22-12(2)21-11)23-30(26,27)14-7-5-13(6-8-14)20-10-15-17(24)28-19(3,4)29-18(15)25/h5-10,20H,1-4H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.457 g/mol  logS: -4.3207  SlogP: 2.02614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755877  Sterimol/B1: 2.32992  Sterimol/B2: 2.36466  Sterimol/B3: 6.16949
  Sterimol/B4: 8.59604  Sterimol/L: 17.9872 
 
 Surface and Volume Properties
  Accessible surface: 677.283  Positive charged surface: 355.443  Negative charged surface: 321.84  Volume: 371.625
  Hydrophobic surface: 422.446  Hydrophilic surface: 254.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.