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PUBCHEM-ZINC06857273

 MMsINC code: MMs03877594
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(=O)(=O)(N\C(=N/C(C)(C)C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H20N2O2S/c1-17(2,3)18-16(14-10-6-4-7-11-14)19-22(20,21)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.65436  SlogP: 3.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282108  Sterimol/B1: 4.12257  Sterimol/B2: 4.2937  Sterimol/B3: 4.98037
  Sterimol/B4: 5.80833  Sterimol/L: 13.4282 
 
 Surface and Volume Properties
  Accessible surface: 519.822  Positive charged surface: 294.607  Negative charged surface: 225.215  Volume: 303
  Hydrophobic surface: 418.553  Hydrophilic surface: 101.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.