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PUBCHEM-ZINC06050003

 MMsINC code: MMs03514633
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(C(C)C)c(OC)cc1
InChI:   InChI=1/C15H17NO3S/c1-9(2)11-6-10(4-5-13(11)19-3)12-8-20-14(16-12)7-15(17)18/h4-6,8-9H,7H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.75367  SlogP: 3.56917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731285  Sterimol/B1: 2.43076  Sterimol/B2: 2.51667  Sterimol/B3: 4.79234
  Sterimol/B4: 7.72951  Sterimol/L: 15.5582 
 
 Surface and Volume Properties
  Accessible surface: 541.104  Positive charged surface: 346.672  Negative charged surface: 194.432  Volume: 275
  Hydrophobic surface: 397.678  Hydrophilic surface: 143.426
 
 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


MMs03514634
PUBCHEM-ZINC06050003