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ASINEX-ZINC00921702

 MMsINC code: MMs00221469
Type: Ionized
Formula: C24H26N3O3S+
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1[NH+]1CCN(CC1)C(=O)C)c1ccccc1
InChI:   InChI=1/C24H25N3O3S/c1-17(28)26-13-15-27(16-14-26)24-21-12-6-8-18-7-5-11-20(22(18)21)23(24)25-31(29,30)19-9-3-2-4-10-19/h2-12,23-25H,13-16H2,1H3/p+1/t23-,24+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.556 g/mol  logS: -5.08732  SlogP: 1.8521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138486  Sterimol/B1: 3.02867  Sterimol/B2: 3.69193  Sterimol/B3: 4.04284
  Sterimol/B4: 9.4353  Sterimol/L: 17.0133 
 
 Surface and Volume Properties
  Accessible surface: 657.485  Positive charged surface: 390.677  Negative charged surface: 260.527  Volume: 411
  Hydrophobic surface: 553.263  Hydrophilic surface: 104.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00221468
ASINEX-ZINC00921702