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PUBCHEM-ZINC06595878

 MMsINC code: MMs03814038
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(C(C)(C)C)c(OCC)cc1
InChI:   InChI=1/C17H21NO3S/c1-5-21-14-7-6-11(8-12(14)17(2,3)4)13-10-22-15(18-13)9-16(19)20/h6-8,10H,5,9H2,1-4H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=74.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.5961  SlogP: 4.13337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619934  Sterimol/B1: 3.10775  Sterimol/B2: 3.98767  Sterimol/B3: 4.14606
  Sterimol/B4: 6.3734  Sterimol/L: 16.5847 
 
 Surface and Volume Properties
  Accessible surface: 576.969  Positive charged surface: 349.585  Negative charged surface: 227.384  Volume: 305.625
  Hydrophobic surface: 402.851  Hydrophilic surface: 174.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs03814039
PUBCHEM-ZINC06595878