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APOLLO-ZINC00095491

 MMsINC code: MMs00042660
Type: Neutral
Formula: C12H9ClO4S2
SMILES:   Clc1ccc(S(=O)(=O)c2csc(C(O)=O)c2C)cc1
InChI:   InChI=1/C12H9ClO4S2/c1-7-10(6-18-11(7)12(14)15)19(16,17)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.785 g/mol  logS: -4.02026  SlogP: 3.24092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166253  Sterimol/B1: 2.95527  Sterimol/B2: 3.42201  Sterimol/B3: 4.66353
  Sterimol/B4: 5.99065  Sterimol/L: 13.5818 
 
 Surface and Volume Properties
  Accessible surface: 462.226  Positive charged surface: 161.157  Negative charged surface: 301.069  Volume: 246.625
  Hydrophobic surface: 316.506  Hydrophilic surface: 145.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00042661
APOLLO-ZINC00095491