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APOLLO-ZINC01037594

 MMsINC code: MMs00048977
Type: Neutral
Formula: C6H5ClO4S2
SMILES:   Clc1c(scc1S(=O)(=O)C)C(O)=O
InChI:   InChI=1/C6H5ClO4S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)

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Potential Energy
Epot(MMFF94)=18.7675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.687 g/mol  logS: -2.03593  SlogP: 1.5032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808965  Sterimol/B1: 2.46031  Sterimol/B2: 3.03398  Sterimol/B3: 4.3705
  Sterimol/B4: 5.14861  Sterimol/L: 11.3974 
 
 Surface and Volume Properties
  Accessible surface: 364.208  Positive charged surface: 123.51  Negative charged surface: 240.698  Volume: 168.5
  Hydrophobic surface: 208.979  Hydrophilic surface: 155.229
 
 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


MMs00048978
APOLLO-ZINC01037594