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PUBCHEM-ZINC03676189

 MMsINC code: MMs03038609
Type: Neutral
Formula: C21H21ClN2O3S
SMILES:   Clc1cc(ccc1)-c1[nH]c2c(cc(S(=O)(=O)N3CCCCCC3)cc2)c1C=O
InChI:   InChI=1/C21H21ClN2O3S/c22-16-7-5-6-15(12-16)21-19(14-25)18-13-17(8-9-20(18)23-21)28(26,27)24-10-3-1-2-4-11-24/h5-9,12-14,23H,1-4,10-11H2

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Potential Energy
Epot(MMFF94)=74.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.929 g/mol  logS: -5.67984  SlogP: 4.8655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414412  Sterimol/B1: 3.75186  Sterimol/B2: 4.03227  Sterimol/B3: 4.55411
  Sterimol/B4: 5.6471  Sterimol/L: 18.6738 
 
 Surface and Volume Properties
  Accessible surface: 637.397  Positive charged surface: 347.21  Negative charged surface: 284.289  Volume: 367.75
  Hydrophobic surface: 523.731  Hydrophilic surface: 113.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.