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NCID-ZINC01696577

 MMsINC code: MMs02327324
Type: Neutral
Formula: C10H10O4S
SMILES:   S(C(CC(O)=O)C(O)=O)c1ccccc1
InChI:   InChI=1/C10H10O4S/c11-9(12)6-8(10(13)14)15-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=28.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.252 g/mol  logS: -2.27988  SlogP: 1.7066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13023  Sterimol/B1: 3.02956  Sterimol/B2: 3.60426  Sterimol/B3: 3.90276
  Sterimol/B4: 4.74669  Sterimol/L: 12.6228 
 
 Surface and Volume Properties
  Accessible surface: 411.308  Positive charged surface: 216.812  Negative charged surface: 194.496  Volume: 196.875
  Hydrophobic surface: 218.184  Hydrophilic surface: 193.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02327325
NCID-ZINC01696577