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CHEMDIV-ZINC03913686

 MMsINC code: MMs00921551
Type: Neutral
Formula: C7H6O4S2
SMILES:   s1c2c(cc1C(O)=O)CS(=O)(=O)C2
InChI:   InChI=1/C7H6O4S2/c8-7(9)5-1-4-2-13(10,11)3-6(4)12-5/h1H,2-3H2,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -1.521  SlogP: 1.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520465  Sterimol/B1: 2.6065  Sterimol/B2: 2.67293  Sterimol/B3: 3.63249
  Sterimol/B4: 4.72287  Sterimol/L: 12.3041 
 
 Surface and Volume Properties
  Accessible surface: 361.242  Positive charged surface: 166.82  Negative charged surface: 194.422  Volume: 160.625
  Hydrophobic surface: 182.987  Hydrophilic surface: 178.255
 
 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


MMs00921552
CHEMDIV-ZINC03913686