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PUBCHEM-ZINC02036169

 MMsINC code: MMs02861237
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(\N=C/2\OC(CCC\2)CO)cc1
InChI:   InChI=1/C12H16N2O4S/c13-19(16,17)11-6-4-9(5-7-11)14-12-3-1-2-10(8-15)18-12/h4-7,10,15H,1-3,8H2,(H2,13,16,17)/b14-12+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.37571  SlogP: 0.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719952  Sterimol/B1: 2.30495  Sterimol/B2: 3.31966  Sterimol/B3: 4.48217
  Sterimol/B4: 4.59026  Sterimol/L: 15.216 
 
 Surface and Volume Properties
  Accessible surface: 496.527  Positive charged surface: 308.014  Negative charged surface: 188.513  Volume: 244
  Hydrophobic surface: 280.821  Hydrophilic surface: 215.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02861238
PUBCHEM-ZINC02036169