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ASINEX-ZINC00889684

 MMsINC code: MMs00209150
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C1Nc2c(C3C1CC=C3)c(cc(c2)C)C
InChI:   InChI=1/C24H28N2O3S/c1-16-14-17(2)23-20-4-3-5-21(20)24(25-22(23)15-16)18-6-8-19(9-7-18)30(27,28)26-10-12-29-13-11-26/h3-4,6-9,14-15,20-21,24-25H,5,10-13H2,1-2H3/t20-,21+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -4.77346  SlogP: 4.24634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483825  Sterimol/B1: 2.07422  Sterimol/B2: 2.85489  Sterimol/B3: 4.97154
  Sterimol/B4: 9.73202  Sterimol/L: 17.8939 
 
 Surface and Volume Properties
  Accessible surface: 676.748  Positive charged surface: 449.657  Negative charged surface: 227.091  Volume: 404.25
  Hydrophobic surface: 568.787  Hydrophilic surface: 107.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.