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IBS-ZINC00502393

 MMsINC code: MMs01741831
Type: Neutral
Formula: C11H8O3S2
SMILES:   s1ccc(S(=O)(=O)c2ccccc2)c1C=O
InChI:   InChI=1/C11H8O3S2/c12-8-10-11(6-7-15-10)16(13,14)9-4-2-1-3-5-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -3.16221  SlogP: 2.3934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155062  Sterimol/B1: 2.90415  Sterimol/B2: 3.69853  Sterimol/B3: 4.90888
  Sterimol/B4: 5.17364  Sterimol/L: 11.7578 
 
 Surface and Volume Properties
  Accessible surface: 409.335  Positive charged surface: 150.279  Negative charged surface: 259.057  Volume: 208
  Hydrophobic surface: 300.675  Hydrophilic surface: 108.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.