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PUBCHEM-ZINC06502231

 MMsINC code: MMs03771487
Type: Neutral
Formula: C19H25NO3S
SMILES:   S(=O)(=O)(C/1CC\C=C\CC\C=C\CC\C\1=N/O)c1ccc(cc1)C
InChI:   InChI=1/C19H25NO3S/c1-16-12-14-17(15-13-16)24(22,23)19-11-9-7-5-3-2-4-6-8-10-18(19)20-21/h4-7,12-15,19,21H,2-3,8-11H2,1H3/b6-4+,7-5+,20-18+/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=339.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.479 g/mol  logS: -3.54481  SlogP: 4.43412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288546  Sterimol/B1: 4.38551  Sterimol/B2: 4.48986  Sterimol/B3: 4.84388
  Sterimol/B4: 5.11873  Sterimol/L: 13.353 
 
 Surface and Volume Properties
  Accessible surface: 526.242  Positive charged surface: 343.442  Negative charged surface: 182.8  Volume: 324.375
  Hydrophobic surface: 427.081  Hydrophilic surface: 99.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.