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PUBCHEM-ZINC05160949

MMsINC code: MMs03216453

Type: Neutral
Formula: C19H18N4O5S
SMILES:   S(=O)(=O)(NC)c1cc(N=Nc2c3c(ccc2O)cccc3NC(=O)C)c(O)cc1
InChI:   InChI=1/C19H18N4O5S/c1-11(24)21-14-5-3-4-12-6-8-17(26)19(18(12)14)23-22-15-10-13(7-9-16(15)25)29(27,28)20-2/h3-10,20,25-26H,1-2H3,(H,21,24)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.442 g/mol  logS: -4.47909  SlogP: 3.5329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137469  Sterimol/B1: 2.17475  Sterimol/B2: 3.97188  Sterimol/B3: 5.35501
  Sterimol/B4: 8.74057  Sterimol/L: 16.0949 
 
 Surface and Volume Properties
  Accessible surface: 625.11  Positive charged surface: 371.864  Negative charged surface: 242.404  Volume: 357.25
  Hydrophobic surface: 419.484  Hydrophilic surface: 205.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.