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PUBCHEM-ZINC05592636

 MMsINC code: MMs03316793
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1c(C)c(ccc1C)C)C
InChI:   InChI=1/C15H17NO3S/c1-8-5-6-9(2)13(10(8)3)19-7-12-16-11(4)14(20-12)15(17)18/h5-6H,7H2,1-4H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=66.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.13518  SlogP: 3.92038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248315  Sterimol/B1: 2.72243  Sterimol/B2: 2.83287  Sterimol/B3: 2.9531
  Sterimol/B4: 6.90954  Sterimol/L: 15.3621 
 
 Surface and Volume Properties
  Accessible surface: 532.088  Positive charged surface: 307.044  Negative charged surface: 225.044  Volume: 274.75
  Hydrophobic surface: 421.636  Hydrophilic surface: 110.452
 
 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


MMs03316794
PUBCHEM-ZINC05592636