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PUBCHEM-ZINC05592637

 MMsINC code: MMs03316795
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1ccc(cc1)CCC)C
InChI:   InChI=1/C15H17NO3S/c1-3-4-11-5-7-12(8-6-11)19-9-13-16-10(2)14(20-13)15(17)18/h5-8H,3-4,9H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=50.7428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.84468  SlogP: 3.94759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415084  Sterimol/B1: 3.30161  Sterimol/B2: 3.85572  Sterimol/B3: 4.07222
  Sterimol/B4: 4.63672  Sterimol/L: 18.2832 
 
 Surface and Volume Properties
  Accessible surface: 556.07  Positive charged surface: 329.751  Negative charged surface: 226.319  Volume: 275.625
  Hydrophobic surface: 416.835  Hydrophilic surface: 139.235
 
 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


MMs03316796
PUBCHEM-ZINC05592637