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ASINEX-ZINC01358863

 MMsINC code: MMs00245306
Type: Ionized
Formula: C22H24N3O3S+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C(OC)=O)cccc2
InChI:   InChI=1/C22H23N3O3S/c1-28-22(27)16-6-8-17(9-7-16)23-20(26)14-25-12-10-15(11-13-25)21-24-18-4-2-3-5-19(18)29-21/h2-9,15H,10-14H2,1H3,(H,23,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.61544  SlogP: 2.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207474  Sterimol/B1: 3.10933  Sterimol/B2: 3.42045  Sterimol/B3: 3.86339
  Sterimol/B4: 5.8906  Sterimol/L: 24.3151 
 
 Surface and Volume Properties
  Accessible surface: 713.895  Positive charged surface: 474.7  Negative charged surface: 239.194  Volume: 389.125
  Hydrophobic surface: 593.103  Hydrophilic surface: 120.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00245305
ASINEX-ZINC01358863