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PUBCHEM-ZINC06389766

 MMsINC code: MMs03702030
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(=O)(=O)(\N=C(/Nc1ccc(O)c(C)c1C)\C)c1ccccc1
InChI:   InChI=1/C16H18N2O3S/c1-11-12(2)16(19)10-9-15(11)17-13(3)18-22(20,21)14-7-5-4-6-8-14/h4-10,19H,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -3.69504  SlogP: 3.22824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929617  Sterimol/B1: 3.41112  Sterimol/B2: 3.993  Sterimol/B3: 4.63103
  Sterimol/B4: 6.40452  Sterimol/L: 13.8388 
 
 Surface and Volume Properties
  Accessible surface: 548.118  Positive charged surface: 305.402  Negative charged surface: 242.716  Volume: 294.75
  Hydrophobic surface: 436.893  Hydrophilic surface: 111.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.