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ASINEX-ZINC01359996

 MMsINC code: MMs00245943
Type: Neutral
Formula: C22H24ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(cc2)C(C)C)ccc1
InChI:   InChI=1/C22H24ClN3O3S/c1-15(2)16-8-10-17(11-9-16)21-24-22(29-25-21)18-5-4-12-26(14-18)30(27,28)20-7-3-6-19(23)13-20/h3,6-11,13,15,18H,4-5,12,14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=73.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.971 g/mol  logS: -7.59225  SlogP: 5.0817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432118  Sterimol/B1: 3.7036  Sterimol/B2: 4.58732  Sterimol/B3: 5.07107
  Sterimol/B4: 6.25403  Sterimol/L: 22.1838 
 
 Surface and Volume Properties
  Accessible surface: 721.119  Positive charged surface: 389.231  Negative charged surface: 331.888  Volume: 402
  Hydrophobic surface: 578.729  Hydrophilic surface: 142.39
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.