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PUBCHEM-ZINC06934386

 MMsINC code: MMs03907471
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(C(CC)C)c(OCC)cc1
InChI:   InChI=1/C17H21NO3S/c1-4-11(3)13-8-12(6-7-15(13)21-5-2)14-10-22-16(18-14)9-17(19)20/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=54.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.5961  SlogP: 4.34937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975801  Sterimol/B1: 2.3514  Sterimol/B2: 3.02996  Sterimol/B3: 6.04765
  Sterimol/B4: 7.24654  Sterimol/L: 16.6732 
 
 Surface and Volume Properties
  Accessible surface: 584.852  Positive charged surface: 370.77  Negative charged surface: 214.082  Volume: 308.75
  Hydrophobic surface: 420.856  Hydrophilic surface: 163.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03907472
PUBCHEM-ZINC06934386