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NCID-ZINC01570561

 MMsINC code: MMs02230870
Type: Neutral
Formula: C12H12O4S
SMILES:   S1OC(=O)c2c1c(cc(c2)C(C)(C)C)C(O)=O
InChI:   InChI=1/C12H12O4S/c1-12(2,3)6-4-7(10(13)14)9-8(5-6)11(15)16-17-9/h4-5H,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.29 g/mol  logS: -5.03775  SlogP: 2.8598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120805  Sterimol/B1: 2.37502  Sterimol/B2: 4.87421  Sterimol/B3: 5.11105
  Sterimol/B4: 5.84176  Sterimol/L: 11.243 
 
 Surface and Volume Properties
  Accessible surface: 430.429  Positive charged surface: 224.753  Negative charged surface: 205.675  Volume: 219.25
  Hydrophobic surface: 229.72  Hydrophilic surface: 200.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02230871
NCID-ZINC01570561