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NANOSIN-ZINC01760705

 MMsINC code: MMs02199156
Type: Neutral
Formula: C18H12Cl2O6S2
SMILES:   Clc1ccc(OS(=O)(=O)c2cc(S(Oc3ccc(Cl)cc3)(=O)=O)ccc2)cc1
InChI:   InChI=1/C18H12Cl2O6S2/c19-13-4-8-15(9-5-13)25-27(21,22)17-2-1-3-18(12-17)28(23,24)26-16-10-6-14(20)7-11-16/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.326 g/mol  logS: -7.04812  SlogP: 4.5288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151024  Sterimol/B1: 2.2359  Sterimol/B2: 4.15518  Sterimol/B3: 5.16382
  Sterimol/B4: 9.65994  Sterimol/L: 15.1499 
 
 Surface and Volume Properties
  Accessible surface: 593.244  Positive charged surface: 189.774  Negative charged surface: 403.47  Volume: 351.125
  Hydrophobic surface: 456.911  Hydrophilic surface: 136.333
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.