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CHEMDIV-ZINC00217868

MMsINC code: MMs00842366

Type: Neutral
Formula: C15H19NO5S
SMILES:   S(=O)(=O)(NCCC(C)C)c1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C15H19NO5S/c1-9(2)6-7-16-22(19,20)11-4-5-13-12(8-11)10(3)14(21-13)15(17)18/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=19.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.385 g/mol  logS: -4.5104  SlogP: 2.76382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106046  Sterimol/B1: 3.00009  Sterimol/B2: 3.65469  Sterimol/B3: 5.73613
  Sterimol/B4: 5.77476  Sterimol/L: 16.3093 
 
 Surface and Volume Properties
  Accessible surface: 562.897  Positive charged surface: 332.671  Negative charged surface: 224.299  Volume: 290.125
  Hydrophobic surface: 334.283  Hydrophilic surface: 228.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00842367
CHEMDIV-ZINC00217868