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ENAMINE-ZINC02634327

 MMsINC code: MMs01264486
Type: Neutral
Formula: C20H22ClN3O6S
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H22ClN3O6S/c21-16-4-7-18(22-13-16)23-19(25)14-30-20(26)8-3-15-1-5-17(6-2-15)31(27,28)24-9-11-29-12-10-24/h1-2,4-7,13H,3,8-12,14H2,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.93 g/mol  logS: -3.69888  SlogP: 1.87037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026992  Sterimol/B1: 2.44387  Sterimol/B2: 3.93926  Sterimol/B3: 4.89072
  Sterimol/B4: 5.01333  Sterimol/L: 24.6666 
 
 Surface and Volume Properties
  Accessible surface: 748.393  Positive charged surface: 462.839  Negative charged surface: 285.555  Volume: 402.25
  Hydrophobic surface: 577.566  Hydrophilic surface: 170.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.