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PUBCHEM-ZINC06168272

 MMsINC code: MMs03576785
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(ccc1OCC)C(CC)C
InChI:   InChI=1/C17H21NO3S/c1-4-11(3)12-6-7-15(21-5-2)13(8-12)14-10-22-16(18-14)9-17(19)20/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.90955  SlogP: 4.34937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640859  Sterimol/B1: 2.42366  Sterimol/B2: 4.65705  Sterimol/B3: 4.93907
  Sterimol/B4: 6.70036  Sterimol/L: 16.3655 
 
 Surface and Volume Properties
  Accessible surface: 579.116  Positive charged surface: 364.469  Negative charged surface: 214.647  Volume: 310.25
  Hydrophobic surface: 421.579  Hydrophilic surface: 157.537
 
 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


MMs03576786
PUBCHEM-ZINC06168272