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PUBCHEM-ZINC04837966

 MMsINC code: MMs03177784
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccccc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H17N3O3S/c1-23-15-9-7-13(8-10-15)12-24(21,22)20-11-16(17(18)19-20)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.21482  SlogP: 2.7854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228239  Sterimol/B1: 2.94772  Sterimol/B2: 3.58288  Sterimol/B3: 4.52401
  Sterimol/B4: 4.86439  Sterimol/L: 19.6599 
 
 Surface and Volume Properties
  Accessible surface: 595.524  Positive charged surface: 357.872  Negative charged surface: 237.652  Volume: 311.625
  Hydrophobic surface: 438.627  Hydrophilic surface: 156.897
 
 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.