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PUBCHEM-ZINC05592746

 MMsINC code: MMs03316940
Type: Neutral
Formula: C17H21NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1cc(C)c(cc1)C(C)C)C
InChI:   InChI=1/C17H21NO3S/c1-10(2)14-6-5-13(9-11(14)3)21-8-7-15-18-12(4)16(22-15)17(19)20/h5-6,9-10H,7-8H2,1-4H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=61.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -4.38007  SlogP: 4.20301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642096  Sterimol/B1: 2.4557  Sterimol/B2: 4.11845  Sterimol/B3: 4.28034
  Sterimol/B4: 6.02437  Sterimol/L: 16.8791 
 
 Surface and Volume Properties
  Accessible surface: 596.872  Positive charged surface: 374.232  Negative charged surface: 222.641  Volume: 308.75
  Hydrophobic surface: 449.853  Hydrophilic surface: 147.019
 
 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


MMs03316941
PUBCHEM-ZINC05592746