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PUBCHEM-ZINC05592518

 MMsINC code: MMs03316648
Type: Neutral
Formula: C21H21NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1c(C)c(ccc1C)C
InChI:   InChI=1/C21H21NO3S/c1-12-5-6-13(2)18(14(12)3)25-11-16-7-9-17(10-8-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -5.98902  SlogP: 5.58738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150314  Sterimol/B1: 2.38373  Sterimol/B2: 2.53372  Sterimol/B3: 3.25242
  Sterimol/B4: 7.15166  Sterimol/L: 19.4966 
 
 Surface and Volume Properties
  Accessible surface: 640.374  Positive charged surface: 359.343  Negative charged surface: 281.031  Volume: 353.5
  Hydrophobic surface: 524.839  Hydrophilic surface: 115.535
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03316649
PUBCHEM-ZINC05592518