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ENAMINE-ZINC02660384

 MMsINC code: MMs01281760
Type: Neutral
Formula: C22H22ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)Cc2c3c([nH]c2)cccc3)c
c1
InChI:   InChI=1/C22H22ClN3O5S/c23-17-5-7-18(8-6-17)32(29,30)26-11-9-25(10-12-26)21(27)15-31-22(28)13-16-14-24-20-4-2-1-3-19(16)20/h1-8,14,24H,9-13,15H2

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Potential Energy
Epot(MMFF94)=89.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.953 g/mol  logS: -4.77559  SlogP: 2.44007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469606  Sterimol/B1: 2.64254  Sterimol/B2: 3.49821  Sterimol/B3: 5.2065
  Sterimol/B4: 7.91911  Sterimol/L: 20.2816 
 
 Surface and Volume Properties
  Accessible surface: 748.498  Positive charged surface: 411.949  Negative charged surface: 332.939  Volume: 412.5
  Hydrophobic surface: 580.953  Hydrophilic surface: 167.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.