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ENAMINE-ZINC03259740

 MMsINC code: MMs01335975
Type: Neutral
Formula: C16H20N2O6S3
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)N(C)C)ccc1)c1cc(S(=O)(=O)N(C)C)ccc1
InChI:   InChI=1/C16H20N2O6S3/c1-17(2)26(21,22)15-9-5-7-13(11-15)25(19,20)14-8-6-10-16(12-14)27(23,24)18(3)4/h5-12H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.542 g/mol  logS: -3.17655  SlogP: 1.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618879  Sterimol/B1: 3.00272  Sterimol/B2: 3.66269  Sterimol/B3: 5.2894
  Sterimol/B4: 6.38397  Sterimol/L: 18.4943 
 
 Surface and Volume Properties
  Accessible surface: 643.978  Positive charged surface: 382.892  Negative charged surface: 261.086  Volume: 356.625
  Hydrophobic surface: 474.85  Hydrophilic surface: 169.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.