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PUBCHEM-ZINC00900605

 MMsINC code: MMs02742154
Type: Neutral
Formula: C15H16N4O5S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(cc(n1)C)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.382 g/mol  logS: -3.98825  SlogP: 1.39044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118815  Sterimol/B1: 3.12013  Sterimol/B2: 3.69887  Sterimol/B3: 5.08659
  Sterimol/B4: 7.70264  Sterimol/L: 14.1918 
 
 Surface and Volume Properties
  Accessible surface: 598.711  Positive charged surface: 386.292  Negative charged surface: 212.419  Volume: 309.875
  Hydrophobic surface: 444.633  Hydrophilic surface: 154.078
 
 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.