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CHEMDIV-ZINC03045423

 MMsINC code: MMs00907613
Type: Neutral
Formula: C18H17NO5S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C18H17NO5S/c1-11-3-5-13(6-4-11)10-19-25(22,23)14-7-8-16-15(9-14)12(2)17(24-16)18(20)21/h3-9,19H,10H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=30.2597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -5.1928  SlogP: 3.49274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957869  Sterimol/B1: 2.94914  Sterimol/B2: 3.09549  Sterimol/B3: 5.08627
  Sterimol/B4: 6.99556  Sterimol/L: 18.1657 
 
 Surface and Volume Properties
  Accessible surface: 605.175  Positive charged surface: 325.183  Negative charged surface: 274.399  Volume: 318.25
  Hydrophobic surface: 415.128  Hydrophilic surface: 190.047
 
 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


MMs00907614
CHEMDIV-ZINC03045423