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ENAMINE-ZINC03618436

 MMsINC code: MMs01525547
Type: Ionized
Formula: C23H20ClN2O6S-
SMILES:   Clc1ccc(cc1S(=O)([O-])=[NH])C(OC(C(=O)Nc1ccccc1OCC)c1ccccc1)
=O
InChI:   InChI=1/C23H21ClN2O6S/c1-2-31-19-11-7-6-10-18(19)26-22(27)21(15-8-4-3-5-9-15)32-23(28)16-12-13-17(24)20(14-16)33(25,29)30/h3-14,21H,2H2,1H3,(H3,25,26,27,29,30)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.94 g/mol  logS: -6.89382  SlogP: 4.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115399  Sterimol/B1: 2.6046  Sterimol/B2: 3.90311  Sterimol/B3: 7.63775
  Sterimol/B4: 8.35392  Sterimol/L: 18.321 
 
 Surface and Volume Properties
  Accessible surface: 749.241  Positive charged surface: 357.177  Negative charged surface: 392.064  Volume: 424.875
  Hydrophobic surface: 567.166  Hydrophilic surface: 182.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01525546
ENAMINE-ZINC03618436