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IBS-ZINC02251465

 MMsINC code: MMs01815459
Type: Neutral
Formula: C22H21N6O3S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CC=C)cccc2)c1ccc(NC(=O)C)c
c1
InChI:   InChI=1/C22H20N6O3S/c1-3-12-27-13-14-28(15-27)22-21(24-19-6-4-5-7-20(19)25-22)26-32(30,31)18-10-8-17(9-11-18)23-16(2)29/h3-11,13-15H,1,12H2,2H3,(H-,23,24,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.515 g/mol  logS: -3.86583  SlogP: 2.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115238  Sterimol/B1: 2.51769  Sterimol/B2: 3.13286  Sterimol/B3: 7.29639
  Sterimol/B4: 9.2859  Sterimol/L: 18.9278 
 
 Surface and Volume Properties
  Accessible surface: 716.528  Positive charged surface: 435.642  Negative charged surface: 280.886  Volume: 404.25
  Hydrophobic surface: 461.66  Hydrophilic surface: 254.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.