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IBS-ZINC01213818

 MMsINC code: MMs01762608
Type: Ionized
Formula: C22H32Cl2N2O6S+2
SMILES:   Clc1cc(S(=O)(=O)c2cc(Cl)c(OCC(O)C[NH+](C)C)cc2)ccc1OCC(O)C[N
H+](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/p+2/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.478 g/mol  logS: -4.26069  SlogP: -0.4054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397239  Sterimol/B1: 2.21561  Sterimol/B2: 4.55517  Sterimol/B3: 6.02299
  Sterimol/B4: 10.3943  Sterimol/L: 23.7759 
 
 Surface and Volume Properties
  Accessible surface: 841.68  Positive charged surface: 564.404  Negative charged surface: 277.276  Volume: 472.375
  Hydrophobic surface: 620.243  Hydrophilic surface: 221.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01762607
IBS-ZINC01213818