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MAYBRIDGE-ZINC00165137

 MMsINC code: MMs02144915
Type: Neutral
Formula: C7H4O2S2
SMILES:   s1c2sccc2cc1C(O)=O
InChI:   InChI=1/C7H4O2S2/c8-6(9)5-3-4-1-2-10-7(4)11-5/h1-3H,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.239 g/mol  logS: -3.42588  SlogP: 2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.10872e-07  Sterimol/B1: 2.18438  Sterimol/B2: 2.18597  Sterimol/B3: 2.59346
  Sterimol/B4: 4.7124  Sterimol/L: 11.7411 
 
 Surface and Volume Properties
  Accessible surface: 336.203  Positive charged surface: 118.156  Negative charged surface: 211.89  Volume: 147.625
  Hydrophobic surface: 236.826  Hydrophilic surface: 99.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02144916
MAYBRIDGE-ZINC00165137