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ASINEX-ZINC00877322

 MMsINC code: MMs00204308
Type: Neutral
Formula: C23H29N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)c1cc(OC)ccc1)c1ccc(cc1)
C
InChI:   InChI=1/C23H29N3O6S/c1-4-32-23(28)25-14-12-24(13-15-25)22(27)17-26(19-6-5-7-20(16-19)31-3)33(29,30)21-10-8-18(2)9-11-21/h5-11,16H,4,12-15,17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.566 g/mol  logS: -4.33263  SlogP: 2.49962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101065  Sterimol/B1: 4.44242  Sterimol/B2: 5.04076  Sterimol/B3: 5.05037
  Sterimol/B4: 9.09704  Sterimol/L: 19.5106 
 
 Surface and Volume Properties
  Accessible surface: 743.648  Positive charged surface: 514.076  Negative charged surface: 229.572  Volume: 439.125
  Hydrophobic surface: 605.673  Hydrophilic surface: 137.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.