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IBS-ZINC01213818

 MMsINC code: MMs01762607
Type: Neutral
Formula: C22H30Cl2N2O6S
SMILES:   Clc1cc(S(=O)(=O)c2cc(Cl)c(OCC(O)CN(C)C)cc2)ccc1OCC(O)CN(C)C
InChI:   InChI=1/C22H30Cl2N2O6S/c1-25(2)11-15(27)13-31-21-7-5-17(9-19(21)23)33(29,30)18-6-8-22(20(24)10-18)32-14-16(28)12-26(3)4/h5-10,15-16,27-28H,11-14H2,1-4H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.462 g/mol  logS: -4.30947  SlogP: 2.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424149  Sterimol/B1: 2.73358  Sterimol/B2: 4.46148  Sterimol/B3: 6.806
  Sterimol/B4: 9.14823  Sterimol/L: 23.4017 
 
 Surface and Volume Properties
  Accessible surface: 844.548  Positive charged surface: 542.088  Negative charged surface: 302.46  Volume: 459.875
  Hydrophobic surface: 696.942  Hydrophilic surface: 147.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01762608
IBS-ZINC01213818