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IBS-ZINC02272241

 MMsINC code: MMs01820546
Type: Neutral
Formula: C21H27NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCCC(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H27NO5S/c1-15(2)12-13-27-18-8-6-17(7-9-18)20(14-21(23)24)22-28(25,26)19-10-4-16(3)5-11-19/h4-11,15,20,22H,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)=38.9523 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: 0.111544  Sterimol/B1: 2.5325  Sterimol/B2: 3.83764  Sterimol/B3: 5.19274
  Sterimol/B4: 10.1652  Sterimol/L: 17.2084 
 
 Surface and Volume Properties
  Accessible surface: 659.133  Positive charged surface: 422.759  Negative charged surface: 236.374  Volume: 387.25
  Hydrophobic surface: 457.857  Hydrophilic surface: 201.276
 
 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


MMs01820547
IBS-ZINC02272241