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PUBCHEM-ZINC05133856

 MMsINC code: MMs03208801
Type: Neutral
Formula: C21H27NO4S
SMILES:   S(=O)(=O)(Nc1c(cccc1C(C)C)C(C)C)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C21H27NO4S/c1-14(2)18-6-5-7-19(15(3)4)21(18)22-27(25,26)17-11-8-16(9-12-17)10-13-20(23)24/h5-9,11-12,14-15,22H,10,13H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -5.34133  SlogP: 4.75137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139689  Sterimol/B1: 3.33421  Sterimol/B2: 4.45672  Sterimol/B3: 5.39761
  Sterimol/B4: 7.76009  Sterimol/L: 17.2265 
 
 Surface and Volume Properties
  Accessible surface: 613.745  Positive charged surface: 380.335  Negative charged surface: 233.409  Volume: 375
  Hydrophobic surface: 388.484  Hydrophilic surface: 225.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03208802
PUBCHEM-ZINC05133856