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IFLAB-ZINC04305397

 MMsINC code: MMs02038396
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1cc(C)c(cc1C)C
InChI:   InChI=1/C18H21NO4S/c1-12-9-14(3)17(10-13(12)2)24(22,23)19-16(11-18(20)21)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3,(H,20,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -3.97683  SlogP: 3.20166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970938  Sterimol/B1: 3.59071  Sterimol/B2: 3.60131  Sterimol/B3: 4.21988
  Sterimol/B4: 6.07026  Sterimol/L: 15.9415 
 
 Surface and Volume Properties
  Accessible surface: 545.331  Positive charged surface: 303.721  Negative charged surface: 241.611  Volume: 320.125
  Hydrophobic surface: 438.819  Hydrophilic surface: 106.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02038397
IFLAB-ZINC04305397