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ASINEX-ZINC01363676

 MMsINC code: MMs00247679
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C20H20ClN3O3S/c1-14-4-10-18(11-5-14)28(25,26)24-12-2-3-16(13-24)20-22-19(23-27-20)15-6-8-17(21)9-7-15/h4-11,16H,2-3,12-13H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=69.312 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: 0.0751703  Sterimol/B1: 2.08974  Sterimol/B2: 3.21397  Sterimol/B3: 5.50125
  Sterimol/B4: 9.45186  Sterimol/L: 17.6213 
 
 Surface and Volume Properties
  Accessible surface: 665.204  Positive charged surface: 339.052  Negative charged surface: 326.152  Volume: 368.25
  Hydrophobic surface: 563.335  Hydrophilic surface: 101.869
 
 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.