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ENAMINE-ZINC03555923

 MMsINC code: MMs01506316
Type: Neutral
Formula: C21H20ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC=C)c2ccccc2OC)cc1C(=O)Nc1sc(cn1)C
InChI:   InChI=1/C21H20ClN3O4S2/c1-4-11-25(18-7-5-6-8-19(18)29-3)31(27,28)15-9-10-17(22)16(12-15)20(26)24-21-23-13-14(2)30-21/h4-10,12-13H,1,11H2,2-3H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.993 g/mol  logS: -6.15795  SlogP: 4.74712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792371  Sterimol/B1: 3.76067  Sterimol/B2: 4.34135  Sterimol/B3: 5.06217
  Sterimol/B4: 8.43342  Sterimol/L: 18.6671 
 
 Surface and Volume Properties
  Accessible surface: 687.397  Positive charged surface: 366.221  Negative charged surface: 321.176  Volume: 413
  Hydrophobic surface: 550.626  Hydrophilic surface: 136.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.