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IBS-ZINC02273760

 MMsINC code: MMs01821119
Type: Neutral
Formula: C21H27NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1cc(OCCC(C)C)ccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H27NO5S/c1-15(2)11-12-27-18-6-4-5-17(13-18)20(14-21(23)24)22-28(25,26)19-9-7-16(3)8-10-19/h4-10,13,15,20,22H,11-12,14H2,1-3H3,(H,23,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.515 g/mol  logS: -4.95224  SlogP: 4.00972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110392  Sterimol/B1: 2.45251  Sterimol/B2: 3.51854  Sterimol/B3: 5.07703
  Sterimol/B4: 10.3586  Sterimol/L: 16.5994 
 
 Surface and Volume Properties
  Accessible surface: 651.947  Positive charged surface: 412.15  Negative charged surface: 239.798  Volume: 385
  Hydrophobic surface: 450.903  Hydrophilic surface: 201.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01821120
IBS-ZINC02273760