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ASINEX-ZINC04937713

 MMsINC code: MMs00406027
Type: Ionized
Formula: C17H27ClN3O4S+
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCOCC2)CC)cc1
InChI:   InChI=1/C17H26ClN3O4S/c1-2-21(26(23,24)16-6-4-15(18)5-7-16)14-17(22)19-8-3-9-20-10-12-25-13-11-20/h4-7H,2-3,8-14H2,1H3,(H,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.939 g/mol  logS: -2.89926  SlogP: -0.228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648224  Sterimol/B1: 2.528  Sterimol/B2: 3.0721  Sterimol/B3: 5.44878
  Sterimol/B4: 7.95581  Sterimol/L: 19.1753 
 
 Surface and Volume Properties
  Accessible surface: 660.447  Positive charged surface: 437.357  Negative charged surface: 223.09  Volume: 372.75
  Hydrophobic surface: 521.588  Hydrophilic surface: 138.859
 
 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:


MMs00406026
ASINEX-ZINC04937713