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OTAVA-ZINC04744812

 MMsINC code: MMs02585305
Type: Neutral
Formula: C17H19N3O3S
SMILES:   S(=O)(=O)(n1nnc2c1cccc2)c1cc(C(C)C)c(OC)cc1C
InChI:   InChI=1/C17H19N3O3S/c1-11(2)13-10-17(12(3)9-16(13)23-4)24(21,22)20-15-8-6-5-7-14(15)18-19-20/h5-11H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -4.49938  SlogP: 3.10872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185509  Sterimol/B1: 2.38312  Sterimol/B2: 4.12886  Sterimol/B3: 4.66339
  Sterimol/B4: 8.15588  Sterimol/L: 13.6273 
 
 Surface and Volume Properties
  Accessible surface: 558.836  Positive charged surface: 321.445  Negative charged surface: 237.391  Volume: 315
  Hydrophobic surface: 413.998  Hydrophilic surface: 144.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.