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PUBCHEM-ZINC00528114

 MMsINC code: MMs02699948
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C16H15N3O3S/c1-22-13-7-9-14(10-8-13)23(20,21)19-11-15(16(17)18-19)12-5-3-2-4-6-12/h2-11H,1H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.307 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: 0.0779834  Sterimol/B1: 2.85493  Sterimol/B2: 3.00251  Sterimol/B3: 5.47214
  Sterimol/B4: 7.27129  Sterimol/L: 16.2557 
 
 Surface and Volume Properties
  Accessible surface: 561.569  Positive charged surface: 319.95  Negative charged surface: 241.619  Volume: 293.25
  Hydrophobic surface: 401.158  Hydrophilic surface: 160.411
 
 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.