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KEYORGANICS-ZINC01384183

 MMsINC code: MMs02095158
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(C(NC(OCc1ccccc1)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO4S/c1-13-8-10-16(11-9-13)23(20,21)14(2)18-17(19)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,18,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=47.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.22472  SlogP: 3.30752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973421  Sterimol/B1: 2.17237  Sterimol/B2: 3.15337  Sterimol/B3: 4.40775
  Sterimol/B4: 10.2746  Sterimol/L: 14.9159 
 
 Surface and Volume Properties
  Accessible surface: 568.585  Positive charged surface: 317.637  Negative charged surface: 250.948  Volume: 310
  Hydrophobic surface: 446.493  Hydrophilic surface: 122.092
 
 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.