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ASINEX-ZINC01363264

 MMsINC code: MMs00247499
Type: Neutral
Formula: C21H22ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(cc2)C)ccc1C
InChI:   InChI=1/C21H22ClN3O3S/c1-14-5-8-16(9-6-14)20-23-21(28-24-20)17-4-3-11-25(13-17)29(26,27)18-10-7-15(2)19(22)12-18/h5-10,12,17H,3-4,11,13H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.944 g/mol  logS: -6.72228  SlogP: 4.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472288  Sterimol/B1: 3.82358  Sterimol/B2: 3.89038  Sterimol/B3: 4.22434
  Sterimol/B4: 7.32115  Sterimol/L: 21.0148 
 
 Surface and Volume Properties
  Accessible surface: 698.819  Positive charged surface: 367.487  Negative charged surface: 331.332  Volume: 386.5
  Hydrophobic surface: 599.068  Hydrophilic surface: 99.751
 
 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.