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ENAMINE-ZINC03400241

 MMsINC code: MMs01419586
Type: Neutral
Formula: C21H24ClN3O5S
SMILES:   Clc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OC)cc1
InChI:   InChI=1/C21H24ClN3O5S/c1-30-19-11-8-16(22)14-18(19)21(27)24-23-20(26)15-6-9-17(10-7-15)31(28,29)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.958 g/mol  logS: -5.23755  SlogP: 2.9881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229841  Sterimol/B1: 2.46151  Sterimol/B2: 3.6743  Sterimol/B3: 3.90543
  Sterimol/B4: 8.54193  Sterimol/L: 21.6747 
 
 Surface and Volume Properties
  Accessible surface: 722.877  Positive charged surface: 416.241  Negative charged surface: 306.637  Volume: 404.25
  Hydrophobic surface: 583.559  Hydrophilic surface: 139.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.