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PUBCHEM-ZINC05493912

 MMsINC code: MMs03285934
Type: Neutral
Formula: C14H18N2O7S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(OCC(=O)N)=O)c1ccc(OC)cc1
InChI:   InChI=1/C14H18N2O7S/c1-22-10-2-4-11(5-3-10)24(20,21)16-7-9(17)6-12(16)14(19)23-8-13(15)18/h2-5,9,12,17H,6-8H2,1H3,(H2,15,18)/t9-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=88.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.371 g/mol  logS: -2.18362  SlogP: -1.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142855  Sterimol/B1: 2.7043  Sterimol/B2: 5.81082  Sterimol/B3: 5.88255
  Sterimol/B4: 6.79616  Sterimol/L: 13.7638 
 
 Surface and Volume Properties
  Accessible surface: 565.727  Positive charged surface: 381.275  Negative charged surface: 184.452  Volume: 299.25
  Hydrophobic surface: 321.606  Hydrophilic surface: 244.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.