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IBS-ZINC02326961

 MMsINC code: MMs01833277
Type: Neutral
Formula: C22H23ClN4O4S
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c(O)c
c1
InChI:   InChI=1/C22H23ClN4O4S/c1-14-4-2-3-11-27(14)32(30,31)17-8-6-16(7-9-17)24-22(29)20-13-19(25-26-20)18-12-15(23)5-10-21(18)28/h5-10,12-14,28H,2-4,11H2,1H3,(H,24,29)(H,25,26)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.969 g/mol  logS: -5.70627  SlogP: 4.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218152  Sterimol/B1: 2.37243  Sterimol/B2: 3.68672  Sterimol/B3: 4.14292
  Sterimol/B4: 7.5643  Sterimol/L: 22.6362 
 
 Surface and Volume Properties
  Accessible surface: 727.339  Positive charged surface: 395.671  Negative charged surface: 331.668  Volume: 408.125
  Hydrophobic surface: 528.8  Hydrophilic surface: 198.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.