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ASINEX-ZINC01336517

 MMsINC code: MMs00238674
Type: Ionized
Formula: C22H23ClN3O3S+
SMILES:   Clc1ccc(cc1)C(=O)C1CC[NH+](CC1)CC(=O)Nc1sc2cc(OC)ccc2n1
InChI:   InChI=1/C22H22ClN3O3S/c1-29-17-6-7-18-19(12-17)30-22(24-18)25-20(27)13-26-10-8-15(9-11-26)21(28)14-2-4-16(23)5-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,24,25,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.963 g/mol  logS: -5.9401  SlogP: 3.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391379  Sterimol/B1: 3.50848  Sterimol/B2: 3.90494  Sterimol/B3: 4.36107
  Sterimol/B4: 6.79849  Sterimol/L: 23.8193 
 
 Surface and Volume Properties
  Accessible surface: 730.752  Positive charged surface: 437.819  Negative charged surface: 292.933  Volume: 405.625
  Hydrophobic surface: 598.455  Hydrophilic surface: 132.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00238673
ASINEX-ZINC01336517