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PUBCHEM-ZINC06076190

 MMsINC code: MMs03528942
Type: Neutral
Formula: C17H18N2O3S
SMILES:   S(=O)(=O)(\N=C(/N=C(\OCC)/C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18N2O3S/c1-3-22-14(2)18-17(15-10-6-4-7-11-15)19-23(20,21)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3/b18-14+,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -4.72498  SlogP: 3.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160162  Sterimol/B1: 2.51814  Sterimol/B2: 3.58707  Sterimol/B3: 4.77717
  Sterimol/B4: 9.94617  Sterimol/L: 15.1412 
 
 Surface and Volume Properties
  Accessible surface: 581.761  Positive charged surface: 339.905  Negative charged surface: 241.856  Volume: 308.25
  Hydrophobic surface: 499.976  Hydrophilic surface: 81.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.