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ACROSORGANICS-ZINC02572155

 MMsINC code: MMs00014687
Type: Neutral
Formula: C12H14O5S
SMILES:   S(OCC1OC(=O)CC1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=45.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.305 g/mol  logS: -2.89475  SlogP: 1.40592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785619  Sterimol/B1: 2.52304  Sterimol/B2: 2.73105  Sterimol/B3: 4.32271
  Sterimol/B4: 6.60462  Sterimol/L: 15.0128 
 
 Surface and Volume Properties
  Accessible surface: 478.067  Positive charged surface: 252.62  Negative charged surface: 225.447  Volume: 232.125
  Hydrophobic surface: 335.461  Hydrophilic surface: 142.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.