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IBS-ZINC02370152

 MMsINC code: MMs01845692
Type: Neutral
Formula: C26H19ClN5O3S+
SMILES:   Clc1ccccc1C(=O)Nc1ccc[n+](c1)-c1nc2c(nc1NS(=O)(=O)c1ccccc1)c
ccc2
InChI:   InChI=1/C26H18ClN5O3S/c27-21-13-5-4-12-20(21)26(33)28-18-9-8-16-32(17-18)25-24(29-22-14-6-7-15-23(22)30-25)31-36(34,35)19-10-2-1-3-11-19/h1-17H,(H-,28,29,31,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.989 g/mol  logS: -6.10806  SlogP: 4.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414423  Sterimol/B1: 3.10789  Sterimol/B2: 3.565  Sterimol/B3: 5.64791
  Sterimol/B4: 8.78104  Sterimol/L: 20.488 
 
 Surface and Volume Properties
  Accessible surface: 759.132  Positive charged surface: 376.953  Negative charged surface: 382.179  Volume: 446.625
  Hydrophobic surface: 609.157  Hydrophilic surface: 149.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.