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ENAMINE-ZINC00266465

 MMsINC code: MMs01227908
Type: Neutral
Formula: C17H18NO3S-
SMILES:   s1cc(CC(C)C)c(C(=O)[O-])c1NC(=O)c1ccccc1C
InChI:   InChI=1/C17H19NO3S/c1-10(2)8-12-9-22-16(14(12)17(20)21)18-15(19)13-7-5-4-6-11(13)3/h4-7,9-10H,8H2,1-3H3,(H,18,19)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=44.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -5.72978  SlogP: 2.87079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590196  Sterimol/B1: 2.1192  Sterimol/B2: 2.6168  Sterimol/B3: 4.61067
  Sterimol/B4: 6.70518  Sterimol/L: 16.1644 
 
 Surface and Volume Properties
  Accessible surface: 552.321  Positive charged surface: 313.004  Negative charged surface: 239.317  Volume: 302.875
  Hydrophobic surface: 425.603  Hydrophilic surface: 126.718
 
 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


MMs01227909
ENAMINE-ZINC00266465