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PUBCHEM-ZINC04874883

 MMsINC code: MMs03180584
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C20H20ClN3O3S/c1-14-4-2-5-15(12-14)19-22-20(27-23-19)16-6-3-11-24(13-16)28(25,26)18-9-7-17(21)8-10-18/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=69.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.56181  SlogP: 4.26672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061501  Sterimol/B1: 4.24156  Sterimol/B2: 4.28982  Sterimol/B3: 4.58255
  Sterimol/B4: 7.1947  Sterimol/L: 17.6484 
 
 Surface and Volume Properties
  Accessible surface: 656.581  Positive charged surface: 335.208  Negative charged surface: 321.373  Volume: 368.625
  Hydrophobic surface: 557.175  Hydrophilic surface: 99.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.