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PUBCHEM-ZINC05592465

 MMsINC code: MMs03316552
Type: Neutral
Formula: C20H19NO3S
SMILES:   s1cc(nc1-c1ccc(cc1)COc1cc(cc(c1)C)C)CC(O)=O
InChI:   InChI=1/C20H19NO3S/c1-13-7-14(2)9-18(8-13)24-11-15-3-5-16(6-4-15)20-21-17(12-25-20)10-19(22)23/h3-9,12H,10-11H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=78.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -5.89008  SlogP: 4.89941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05735  Sterimol/B1: 2.05775  Sterimol/B2: 4.29534  Sterimol/B3: 4.34804
  Sterimol/B4: 6.97104  Sterimol/L: 18.9091 
 
 Surface and Volume Properties
  Accessible surface: 646.474  Positive charged surface: 368.191  Negative charged surface: 278.282  Volume: 338.25
  Hydrophobic surface: 532.335  Hydrophilic surface: 114.139
 
 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


MMs03316553
PUBCHEM-ZINC05592465