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ASINEX-ZINC00134487

 MMsINC code: MMs00080856
Type: Neutral
Formula: C9H12O4S2
SMILES:   s1c(ccc1S(=O)(=O)C(C)(C)C)C(O)=O
InChI:   InChI=1/C9H12O4S2/c1-9(2,3)15(12,13)7-5-4-6(14-7)8(10)11/h4-5H,1-3H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.323 g/mol  logS: -2.59453  SlogP: 2.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121661  Sterimol/B1: 2.24156  Sterimol/B2: 2.93807  Sterimol/B3: 4.74956
  Sterimol/B4: 5.43808  Sterimol/L: 12.4537 
 
 Surface and Volume Properties
  Accessible surface: 415.289  Positive charged surface: 199.893  Negative charged surface: 215.395  Volume: 206
  Hydrophobic surface: 207.994  Hydrophilic surface: 207.295
 
 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


MMs00080857
ASINEX-ZINC00134487