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PUBCHEM-ZINC03135841

MMsINC code: MMs02999851

Type: Neutral
Formula: C15H18N4O3S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C15H18N4O3S/c1-4-15(20)18-12-5-7-13(8-6-12)23(21,22)19-14-9-10(2)16-11(3)17-14/h5-9H,4H2,1-3H3,(H,18,20)(H,16,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -2.97774  SlogP: 2.24274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972518  Sterimol/B1: 3.77485  Sterimol/B2: 4.39919  Sterimol/B3: 5.13294
  Sterimol/B4: 5.78467  Sterimol/L: 17.1775 
 
 Surface and Volume Properties
  Accessible surface: 568.706  Positive charged surface: 345.026  Negative charged surface: 223.68  Volume: 299.75
  Hydrophobic surface: 396.067  Hydrophilic surface: 172.639
 
 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.