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PUBCHEM-ZINC05592635

 MMsINC code: MMs03316791
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1ccccc1C(C)C)C
InChI:   InChI=1/C15H17NO3S/c1-9(2)11-6-4-5-7-12(11)19-8-13-16-10(3)14(20-13)15(17)18/h4-7,9H,8H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.53123  SlogP: 4.11852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11256  Sterimol/B1: 2.31461  Sterimol/B2: 4.71285  Sterimol/B3: 5.22062
  Sterimol/B4: 6.05236  Sterimol/L: 14.9567 
 
 Surface and Volume Properties
  Accessible surface: 546.628  Positive charged surface: 323.104  Negative charged surface: 223.525  Volume: 273
  Hydrophobic surface: 397.589  Hydrophilic surface: 149.039
 
 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


MMs03316792
PUBCHEM-ZINC05592635