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ENAMINE-ZINC03233072

 MMsINC code: MMs01320161
Type: Neutral
Formula: C13H15NO6S
SMILES:   S(=O)(=O)(NCC(OC1CCOC1=O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H15NO6S/c1-9-2-4-10(5-3-9)21(17,18)14-8-12(15)20-11-6-7-19-13(11)16/h2-5,11,14H,6-8H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=33.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.33 g/mol  logS: -2.86373  SlogP: 0.13202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582533  Sterimol/B1: 2.37636  Sterimol/B2: 3.17817  Sterimol/B3: 3.85499
  Sterimol/B4: 7.38831  Sterimol/L: 16.368 
 
 Surface and Volume Properties
  Accessible surface: 541.06  Positive charged surface: 311.157  Negative charged surface: 229.902  Volume: 266.5
  Hydrophobic surface: 354.083  Hydrophilic surface: 186.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.