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IBS-ZINC02375578

 MMsINC code: MMs01846984
Type: Neutral
Formula: C20H17ClN5O2S+
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2-[n+]2ccn(c2)CC=C)cccc3)cc1
InChI:   InChI=1/C20H17ClN5O2S/c1-2-11-25-12-13-26(14-25)20-19(22-17-5-3-4-6-18(17)23-20)24-29(27,28)16-9-7-15(21)8-10-16/h2-10,12-14H,1,11H2,(H,22,24)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.908 g/mol  logS: -4.39067  SlogP: 3.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097863  Sterimol/B1: 4.14103  Sterimol/B2: 5.56404  Sterimol/B3: 5.98724
  Sterimol/B4: 6.83454  Sterimol/L: 16.6421 
 
 Surface and Volume Properties
  Accessible surface: 658.018  Positive charged surface: 353.94  Negative charged surface: 304.078  Volume: 373.625
  Hydrophobic surface: 454.763  Hydrophilic surface: 203.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.