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IBS-ZINC01239338

 MMsINC code: MMs01762985
Type: Ionized
Formula: C20H26N5O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N\N=C(/C)\c1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C20H25N5O3S/c1-16-5-7-19(8-6-16)29(27,28)25-12-10-24(11-13-25)15-20(26)23-22-17(2)18-4-3-9-21-14-18/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)/p+1/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -3.02243  SlogP: -0.18038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545078  Sterimol/B1: 2.35151  Sterimol/B2: 2.69131  Sterimol/B3: 5.6102
  Sterimol/B4: 8.54219  Sterimol/L: 19.1748 
 
 Surface and Volume Properties
  Accessible surface: 709.316  Positive charged surface: 470.949  Negative charged surface: 238.367  Volume: 392
  Hydrophobic surface: 546.296  Hydrophilic surface: 163.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01762984
IBS-ZINC01239338