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ENAMINE-ZINC06588869

 MMsINC code: MMs01679875
Type: Neutral
Formula: C11H7Cl2NO4S2
SMILES:   Clc1cc(C(O)=O)c(NS(=O)(=O)c2sc(Cl)cc2)cc1
InChI:   InChI=1/C11H7Cl2NO4S2/c12-6-1-2-8(7(5-6)11(15)16)14-20(17,18)10-4-3-9(13)19-10/h1-5,14H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.218 g/mol  logS: -4.76097  SlogP: 3.5539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342056  Sterimol/B1: 2.5738  Sterimol/B2: 4.06879  Sterimol/B3: 5.30975
  Sterimol/B4: 6.90224  Sterimol/L: 11.7554 
 
 Surface and Volume Properties
  Accessible surface: 487.487  Positive charged surface: 161.73  Negative charged surface: 325.757  Volume: 257.125
  Hydrophobic surface: 332.04  Hydrophilic surface: 155.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01679876
ENAMINE-ZINC06588869