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PUBCHEM-ZINC01918236

 MMsINC code: MMs02829972
Type: Neutral
Formula: C22H26ClN3O5S
SMILES:   ClC1=C(Nc2ccc(cc2)C(=O)N2CCCCC2CC)C(=O)N(C1=O)C1CCS(=O)(=O)C
1
InChI:   InChI=1/C22H26ClN3O5S/c1-2-16-5-3-4-11-25(16)20(27)14-6-8-15(9-7-14)24-19-18(23)21(28)26(22(19)29)17-10-12-32(30,31)13-17/h6-9,16-17,24H,2-5,10-13H2,1H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.985 g/mol  logS: -4.97132  SlogP: 2.6184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0413481  Sterimol/B1: 2.55399  Sterimol/B2: 2.94785  Sterimol/B3: 4.42157
  Sterimol/B4: 8.86889  Sterimol/L: 19.2791 
 
 Surface and Volume Properties
  Accessible surface: 715.557  Positive charged surface: 405.607  Negative charged surface: 309.951  Volume: 412.875
  Hydrophobic surface: 527.711  Hydrophilic surface: 187.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.