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ENAMINE-ZINC03274219

 MMsINC code: MMs01344413
Type: Neutral
Formula: C22H25ClN2O6S
SMILES:   Clc1cc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1C
InChI:   InChI=1/C22H25ClN2O6S/c1-16-2-6-18(14-20(16)23)24-21(26)15-31-22(27)9-5-17-3-7-19(8-4-17)32(28,29)25-10-12-30-13-11-25/h2-4,6-8,14H,5,9-13,15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.969 g/mol  logS: -4.80623  SlogP: 2.78379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0241766  Sterimol/B1: 2.53646  Sterimol/B2: 3.33827  Sterimol/B3: 4.23295
  Sterimol/B4: 6.07435  Sterimol/L: 24.9698 
 
 Surface and Volume Properties
  Accessible surface: 782.201  Positive charged surface: 475.189  Negative charged surface: 307.012  Volume: 423.5
  Hydrophobic surface: 626.795  Hydrophilic surface: 155.406
 
 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.