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PUBCHEM-ZINC06449701

 MMsINC code: MMs03738976
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(ccc1OC)C(CC)C
InChI:   InChI=1/C16H19NO3S/c1-4-10(2)11-5-6-14(20-3)12(7-11)13-9-21-15(17-13)8-16(18)19/h5-7,9-10H,4,8H2,1-3H3,(H,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=65.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -4.58234  SlogP: 3.95927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572812  Sterimol/B1: 2.50917  Sterimol/B2: 4.17288  Sterimol/B3: 4.71997
  Sterimol/B4: 6.1664  Sterimol/L: 16.6841 
 
 Surface and Volume Properties
  Accessible surface: 556.54  Positive charged surface: 365.348  Negative charged surface: 191.192  Volume: 291.75
  Hydrophobic surface: 417.923  Hydrophilic surface: 138.617
 
 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


MMs03738977
PUBCHEM-ZINC06449701