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ENAMINE-ZINC00227497

 MMsINC code: MMs01227084
Type: Neutral
Formula: C17H18NO3S-
SMILES:   s1c(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1C)C(=O)[O-]
InChI:   InChI=1/C17H19NO3S/c1-10-9-13(16(20)21)15(22-10)18-14(19)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3,(H,18,19)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=52.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -5.8827  SlogP: 2.96982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318826  Sterimol/B1: 2.98141  Sterimol/B2: 3.27973  Sterimol/B3: 3.82002
  Sterimol/B4: 6.45119  Sterimol/L: 17.3093 
 
 Surface and Volume Properties
  Accessible surface: 558.835  Positive charged surface: 307.323  Negative charged surface: 251.512  Volume: 301.25
  Hydrophobic surface: 395.333  Hydrophilic surface: 163.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01227085
ENAMINE-ZINC00227497