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PUBCHEM-ZINC04866491

 MMsINC code: MMs03179695
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C16H15N3O3S/c1-22-13-9-7-12(8-10-13)15-11-19(18-16(15)17)23(20,21)14-5-3-2-4-6-14/h2-11H,1H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -4.27078  SlogP: 2.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692164  Sterimol/B1: 2.90351  Sterimol/B2: 3.20762  Sterimol/B3: 4.9152
  Sterimol/B4: 7.07229  Sterimol/L: 16.1871 
 
 Surface and Volume Properties
  Accessible surface: 557.294  Positive charged surface: 321.839  Negative charged surface: 235.455  Volume: 292.875
  Hydrophobic surface: 398.69  Hydrophilic surface: 158.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.