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ASINEX-ZINC00718885

 MMsINC code: MMs00153213
Type: Tautomer
Formula: C22H24N2O4S
SMILES:   s1cccc1C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4S/c1-15-4-6-16(7-5-15)20(25)18-19(17-3-2-14-29-17)24(22(27)21(18)26)9-8-23-10-12-28-13-11-23/h2-7,14,19,25H,8-13H2,1H3/b20-18-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=105.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.33256  SlogP: 2.90592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137735  Sterimol/B1: 2.09492  Sterimol/B2: 3.04958  Sterimol/B3: 6.64857
  Sterimol/B4: 8.98335  Sterimol/L: 16.4671 
 
 Surface and Volume Properties
  Accessible surface: 645.372  Positive charged surface: 419.624  Negative charged surface: 225.748  Volume: 383.625
  Hydrophobic surface: 522.426  Hydrophilic surface: 122.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00153211
ASINEX-ZINC00718885