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NCID-ZINC01760698

 MMsINC code: MMs02367116
Type: Neutral
Formula: C11H14O5S
SMILES:   S(OCC(O)=O)(=O)(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C11H14O5S/c1-8(2)9-3-5-10(6-4-9)17(14,15)16-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=38.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.294 g/mol  logS: -3.28033  SlogP: 1.5999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110525  Sterimol/B1: 2.82888  Sterimol/B2: 4.22228  Sterimol/B3: 4.3591
  Sterimol/B4: 4.77472  Sterimol/L: 13.3189 
 
 Surface and Volume Properties
  Accessible surface: 465.352  Positive charged surface: 250.962  Negative charged surface: 214.389  Volume: 225.125
  Hydrophobic surface: 244.543  Hydrophilic surface: 220.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02367117
NCID-ZINC01760698