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ALFAAESAR-ZINC00537805

MMsINC code: MMs00021099

Type: Neutral
Formula: C23H28ClN3O5S
SMILES:   Clc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)c(OC)cc1
InChI:   InChI=1/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.8733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.012 g/mol  logS: -5.88259  SlogP: 3.64167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352849  Sterimol/B1: 2.5959  Sterimol/B2: 5.14344  Sterimol/B3: 5.37253
  Sterimol/B4: 7.63642  Sterimol/L: 22.2429 
 
 Surface and Volume Properties
  Accessible surface: 803.572  Positive charged surface: 500.049  Negative charged surface: 303.523  Volume: 442.375
  Hydrophobic surface: 644.654  Hydrophilic surface: 158.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.