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PUBCHEM-ZINC01368350

 MMsINC code: MMs02800098
Type: Neutral
Formula: C22H26ClN3O3S
SMILES:   Clc1ccccc1C(=O)N(CC(=O)Nc1sc(C)c(C)c1C(=O)N)C1CCCCC1
InChI:   InChI=1/C22H26ClN3O3S/c1-13-14(2)30-21(19(13)20(24)28)25-18(27)12-26(15-8-4-3-5-9-15)22(29)16-10-6-7-11-17(16)23/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H2,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.987 g/mol  logS: -6.31787  SlogP: 4.53084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11549  Sterimol/B1: 4.96096  Sterimol/B2: 5.22433  Sterimol/B3: 5.26788
  Sterimol/B4: 6.14845  Sterimol/L: 17.7964 
 
 Surface and Volume Properties
  Accessible surface: 692.039  Positive charged surface: 401.876  Negative charged surface: 290.162  Volume: 402.5
  Hydrophobic surface: 550.181  Hydrophilic surface: 141.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.