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ACROSORGANICS-ZINC06661507

 MMsINC code: MMs00018950
Type: Neutral
Formula: C9H10O5S
SMILES:   S(OCCC(O)=O)(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H10O5S/c10-9(11)6-7-14-15(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=20.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.24 g/mol  logS: -1.65789  SlogP: 0.8666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125425  Sterimol/B1: 2.69776  Sterimol/B2: 2.91346  Sterimol/B3: 4.30743
  Sterimol/B4: 6.21762  Sterimol/L: 12.2314 
 
 Surface and Volume Properties
  Accessible surface: 415.942  Positive charged surface: 203.636  Negative charged surface: 212.306  Volume: 189.625
  Hydrophobic surface: 242.049  Hydrophilic surface: 173.893
 
 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


MMs00018951
ACROSORGANICS-ZINC06661507