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CHEMBLOCK-ZINC04745743

 MMsINC code: MMs00576468
Type: Neutral
Formula: C21H25NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OC2CCCC2)cc1)Cc1ccccc1
InChI:   InChI=1/C21H25NO5S/c23-21(24)14-20(22-28(25,26)15-16-6-2-1-3-7-16)17-10-12-19(13-11-17)27-18-8-4-5-9-18/h1-3,6-7,10-13,18,20,22H,4-5,8-9,14-15H2,(H,23,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.499 g/mol  logS: -3.81886  SlogP: 4.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626437  Sterimol/B1: 2.49371  Sterimol/B2: 3.21732  Sterimol/B3: 4.44657
  Sterimol/B4: 9.89943  Sterimol/L: 18.7613 
 
 Surface and Volume Properties
  Accessible surface: 678.721  Positive charged surface: 421.344  Negative charged surface: 257.377  Volume: 374.75
  Hydrophobic surface: 531.714  Hydrophilic surface: 147.007
 
 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


MMs00576469
CHEMBLOCK-ZINC04745743