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MAYBRIDGE-ZINC01031871

 MMsINC code: MMs02149668
Type: Neutral
Formula: C22H15ClN4O4S
SMILES:   Clc1ccc(cc1)-c1noc(C)c1-c1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n
cc1
InChI:   InChI=1/C22H15ClN4O4S/c1-13-20(21(26-31-13)15-2-6-16(23)7-3-15)18-10-11-24-22(25-18)32-12-19(28)14-4-8-17(9-5-14)27(29)30/h2-11H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.905 g/mol  logS: -9.28475  SlogP: 5.64362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389285  Sterimol/B1: 1.99886  Sterimol/B2: 2.66262  Sterimol/B3: 4.38377
  Sterimol/B4: 11.2662  Sterimol/L: 19.5414 
 
 Surface and Volume Properties
  Accessible surface: 713.025  Positive charged surface: 307.608  Negative charged surface: 405.416  Volume: 399.875
  Hydrophobic surface: 522.37  Hydrophilic surface: 190.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.