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CHEMDIV-ZINC00428641

 MMsINC code: MMs00852837
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C13H16N2O4S/c1-4-18-12-7-5-11(6-8-12)15-20(16,17)13-9(2)14-19-10(13)3/h5-8,15H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.69744  SlogP: 2.49094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119561  Sterimol/B1: 3.13241  Sterimol/B2: 4.50324  Sterimol/B3: 4.69547
  Sterimol/B4: 4.76009  Sterimol/L: 14.8926 
 
 Surface and Volume Properties
  Accessible surface: 496.374  Positive charged surface: 283.254  Negative charged surface: 213.12  Volume: 262.25
  Hydrophobic surface: 369.266  Hydrophilic surface: 127.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.