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ENAMINE-ZINC03306751

 MMsINC code: MMs01361571
Type: Neutral
Formula: C21H24ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C21H24ClN3O4S2/c22-16-9-8-13(31(28,29)25-10-4-1-5-11-25)12-15(16)20(27)24-21-18(19(23)26)14-6-2-3-7-17(14)30-21/h8-9,12H,1-7,10-11H2,(H2,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.025 g/mol  logS: -6.06281  SlogP: 3.80604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486902  Sterimol/B1: 3.53258  Sterimol/B2: 4.02052  Sterimol/B3: 4.23485
  Sterimol/B4: 8.02111  Sterimol/L: 19.0037 
 
 Surface and Volume Properties
  Accessible surface: 709.024  Positive charged surface: 434.114  Negative charged surface: 274.91  Volume: 411
  Hydrophobic surface: 542.95  Hydrophilic surface: 166.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.