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KEYORGANICS-ZINC01407044

 MMsINC code: MMs02109698
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(C(NC(OCc1ccccc1)=O)C(C)C)c1ccccc1
InChI:   InChI=1/C18H21NO4S/c1-14(2)17(24(21,22)16-11-7-4-8-12-16)19-18(20)23-13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H,19,20)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.15434  SlogP: 3.6352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992715  Sterimol/B1: 3.05968  Sterimol/B2: 3.14901  Sterimol/B3: 4.402
  Sterimol/B4: 8.4815  Sterimol/L: 15.2487 
 
 Surface and Volume Properties
  Accessible surface: 578.612  Positive charged surface: 331.515  Negative charged surface: 247.098  Volume: 326.25
  Hydrophobic surface: 465.471  Hydrophilic surface: 113.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.