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ENAMINE-ZINC03431711

 MMsINC code: MMs01438084
Type: Neutral
Formula: C22H18ClN3O5S
SMILES:   Clc1ncccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1
InChI:   InChI=1/C22H18ClN3O5S/c23-21-18(8-4-11-24-21)25-20(27)14-31-22(28)16-6-3-7-17(13-16)32(29,30)26-12-10-15-5-1-2-9-19(15)26/h1-9,11,13H,10,12,14H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.921 g/mol  logS: -5.47174  SlogP: 3.28187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474579  Sterimol/B1: 2.53145  Sterimol/B2: 3.71794  Sterimol/B3: 4.83663
  Sterimol/B4: 8.95208  Sterimol/L: 20.3617 
 
 Surface and Volume Properties
  Accessible surface: 720.108  Positive charged surface: 383.553  Negative charged surface: 336.555  Volume: 399.25
  Hydrophobic surface: 567.621  Hydrophilic surface: 152.487
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.