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ENAMINE-ZINC03448118

 MMsINC code: MMs01448614
Type: Neutral
Formula: C20H22ClN3O5S
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(cc1)C
InChI:   InChI=1/C20H22ClN3O5S/c1-14-5-6-15(11-17(14)30(27,28)24-9-3-2-4-10-24)20(26)29-13-19(25)23-18-8-7-16(21)12-22-18/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.931 g/mol  logS: -4.37863  SlogP: 3.01352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342227  Sterimol/B1: 2.53228  Sterimol/B2: 3.69888  Sterimol/B3: 4.40004
  Sterimol/B4: 6.72233  Sterimol/L: 22.3695 
 
 Surface and Volume Properties
  Accessible surface: 703.825  Positive charged surface: 411.245  Negative charged surface: 292.58  Volume: 390.25
  Hydrophobic surface: 549.745  Hydrophilic surface: 154.08
 
 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.