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ASINEX-ZINC00913583

 MMsINC code: MMs00217139
Type: Neutral
Formula: C24H22N2O5S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc2OCCOc2cc1)CC1=Cc2c(NC1=O)c(ccc2)C
InChI:   InChI=1/C24H22N2O5S2/c1-16-4-2-5-17-12-18(24(27)25-23(16)17)14-26(15-19-6-3-11-32-19)33(28,29)20-7-8-21-22(13-20)31-10-9-30-21/h2-8,11-13H,9-10,14-15H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.581 g/mol  logS: -5.91732  SlogP: 4.32072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11639  Sterimol/B1: 2.46248  Sterimol/B2: 2.75101  Sterimol/B3: 5.50713
  Sterimol/B4: 9.75572  Sterimol/L: 15.9815 
 
 Surface and Volume Properties
  Accessible surface: 646.724  Positive charged surface: 366.895  Negative charged surface: 279.828  Volume: 423.875
  Hydrophobic surface: 530.535  Hydrophilic surface: 116.189
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.