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IBS-ZINC02298068

 MMsINC code: MMs01826817
Type: Neutral
Formula: C24H19ClN5O2S+
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2-[n+]2ccn(c2)Cc2ccccc2)cccc3)cc1
InChI:   InChI=1/C24H19ClN5O2S/c25-19-10-12-20(13-11-19)33(31,32)28-23-24(27-22-9-5-4-8-21(22)26-23)30-15-14-29(17-30)16-18-6-2-1-3-7-18/h1-15,17H,16H2,(H,26,28)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.968 g/mol  logS: -5.66234  SlogP: 4.4769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111509  Sterimol/B1: 3.79398  Sterimol/B2: 5.96574  Sterimol/B3: 6.30755
  Sterimol/B4: 6.93721  Sterimol/L: 16.7846 
 
 Surface and Volume Properties
  Accessible surface: 714.404  Positive charged surface: 376.232  Negative charged surface: 338.172  Volume: 418.875
  Hydrophobic surface: 563.771  Hydrophilic surface: 150.633
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.