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IBS-ZINC02217493

 MMsINC code: MMs01806052
Type: Neutral
Formula: C22H23ClN4O4S
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(O)c
c1
InChI:   InChI=1/C22H23ClN4O4S/c23-15-5-10-21(28)18(13-15)19-14-20(26-25-19)22(29)24-16-6-8-17(9-7-16)32(30,31)27-11-3-1-2-4-12-27/h5-10,13-14,28H,1-4,11-12H2,(H,24,29)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.969 g/mol  logS: -5.58083  SlogP: 4.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199456  Sterimol/B1: 3.47145  Sterimol/B2: 3.94165  Sterimol/B3: 4.86603
  Sterimol/B4: 5.35493  Sterimol/L: 22.7601 
 
 Surface and Volume Properties
  Accessible surface: 729.106  Positive charged surface: 397.134  Negative charged surface: 331.972  Volume: 413.75
  Hydrophobic surface: 546.205  Hydrophilic surface: 182.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.