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ENAMINE-ZINC02635353

 MMsINC code: MMs01265194
Type: Neutral
Formula: C14H19NO5S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(O)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C14H19NO5S/c1-8-4-9(2)13(10(3)5-8)21(19,20)15-7-11(16)6-12(15)14(17)18/h4-5,11-12,16H,6-7H2,1-3H3,(H,17,18)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=84.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -2.23721  SlogP: 0.82036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17298  Sterimol/B1: 2.54833  Sterimol/B2: 4.5756  Sterimol/B3: 5.30178
  Sterimol/B4: 5.49727  Sterimol/L: 13.0581 
 
 Surface and Volume Properties
  Accessible surface: 485.101  Positive charged surface: 304.688  Negative charged surface: 180.413  Volume: 276.125
  Hydrophobic surface: 332.454  Hydrophilic surface: 152.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01265195
ENAMINE-ZINC02635353