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CHEMSTAR-ZINC04066145

 MMsINC code: MMs01094753
Type: Neutral
Formula: C14H16N2O6S3
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)NC)ccc1)c1cc(S(=O)(=O)NC)ccc1
InChI:   InChI=1/C14H16N2O6S3/c1-15-24(19,20)13-7-3-5-11(9-13)23(17,18)12-6-4-8-14(10-12)25(21,22)16-2/h3-10,15-16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.488 g/mol  logS: -3.02539  SlogP: 0.3356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959738  Sterimol/B1: 2.78442  Sterimol/B2: 4.32582  Sterimol/B3: 5.50931
  Sterimol/B4: 5.84505  Sterimol/L: 16.042 
 
 Surface and Volume Properties
  Accessible surface: 590.578  Positive charged surface: 313.3  Negative charged surface: 277.279  Volume: 319.75
  Hydrophobic surface: 354.971  Hydrophilic surface: 235.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.