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PUBCHEM-ZINC04748641

 MMsINC code: MMs03165728
Type: Neutral
Formula: C15H17N3O4S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1cc(NC(=O)C)c(OC)cc1
InChI:   InChI=1/C15H17N3O4S/c1-11(19)18-14-9-13(6-7-15(14)22-2)23(20,21)17-10-12-5-3-4-8-16-12/h3-9,17H,10H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.384 g/mol  logS: -2.14537  SlogP: 1.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118242  Sterimol/B1: 2.36062  Sterimol/B2: 3.93216  Sterimol/B3: 5.46907
  Sterimol/B4: 8.1932  Sterimol/L: 16.094 
 
 Surface and Volume Properties
  Accessible surface: 577.657  Positive charged surface: 373.139  Negative charged surface: 204.518  Volume: 298
  Hydrophobic surface: 429.458  Hydrophilic surface: 148.199
 
 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.