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ENAMINE-ZINC03503164

 MMsINC code: MMs01477786
Type: Neutral
Formula: C13H12N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)N)=O
InChI:   InChI=1/C13H12N2O5S2/c14-11(16)8-20-13(17)9-4-1-2-5-10(9)15-22(18,19)12-6-3-7-21-12/h1-7,15H,8H2,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.38 g/mol  logS: -3.67202  SlogP: 1.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171421  Sterimol/B1: 2.27318  Sterimol/B2: 3.61077  Sterimol/B3: 5.54263
  Sterimol/B4: 8.47198  Sterimol/L: 14.0211 
 
 Surface and Volume Properties
  Accessible surface: 532.151  Positive charged surface: 272.768  Negative charged surface: 259.383  Volume: 274.25
  Hydrophobic surface: 318.951  Hydrophilic surface: 213.2
 
 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.