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PUBCHEM-ZINC06170450

 MMsINC code: MMs03578751
Type: Neutral
Formula: C15H16N4O4S
SMILES:   S(=O)(=O)(n1nc(nc1NCc1ccc(OC)cc1)-c1occc1)C
InChI:   InChI=1/C15H16N4O4S/c1-22-12-7-5-11(6-8-12)10-16-15-17-14(13-4-3-9-23-13)18-19(15)24(2,20)21/h3-9H,10H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -4.57007  SlogP: 2.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590477  Sterimol/B1: 2.62349  Sterimol/B2: 4.45391  Sterimol/B3: 4.68027
  Sterimol/B4: 6.67929  Sterimol/L: 18.9016 
 
 Surface and Volume Properties
  Accessible surface: 606.127  Positive charged surface: 347.26  Negative charged surface: 258.868  Volume: 304
  Hydrophobic surface: 471.306  Hydrophilic surface: 134.821
 
 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.