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CHEMDIV-ZINC01196409

 MMsINC code: MMs00863972
Type: Neutral
Formula: C19H13Cl2NO6S2
SMILES:   Clc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H13Cl2NO6S2/c20-13-4-6-15(7-5-13)29(25,26)16-8-9-17(21)18(11-16)30(27,28)22-14-3-1-2-12(10-14)19(23)24/h1-11,22H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.352 g/mol  logS: -6.44925  SlogP: 4.3252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156008  Sterimol/B1: 2.49532  Sterimol/B2: 3.78091  Sterimol/B3: 5.38901
  Sterimol/B4: 7.88217  Sterimol/L: 18.1366 
 
 Surface and Volume Properties
  Accessible surface: 655.23  Positive charged surface: 246.178  Negative charged surface: 409.051  Volume: 376.375
  Hydrophobic surface: 430.575  Hydrophilic surface: 224.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00863973
CHEMDIV-ZINC01196409