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IBS-ZINC02325499

 MMsINC code: MMs01832843
Type: Neutral
Formula: C24H21N4O5S+
SMILES:   S(=O)(=O)(NC1=C([n+]2ccn(c2)CC=C)C(=O)c2c(cccc2)C1=O)c1ccc(N
C(=O)C)cc1
InChI:   InChI=1/C24H20N4O5S/c1-3-12-27-13-14-28(15-27)22-21(23(30)19-6-4-5-7-20(19)24(22)31)26-34(32,33)18-10-8-17(9-11-18)25-16(2)29/h3-11,13-15H,1,12H2,2H3,(H-,25,26,29,31)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.521 g/mol  logS: -5.28065  SlogP: 2.4127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170208  Sterimol/B1: 2.22007  Sterimol/B2: 2.36674  Sterimol/B3: 7.63765
  Sterimol/B4: 10.3817  Sterimol/L: 18.2806 
 
 Surface and Volume Properties
  Accessible surface: 726.148  Positive charged surface: 430.008  Negative charged surface: 296.14  Volume: 423
  Hydrophobic surface: 475.519  Hydrophilic surface: 250.629
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.