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ASINEX-ZINC00918361

 MMsINC code: MMs00219835
Type: Neutral
Formula: C24H26N2O7S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)c1ccc(cc1)C(OC)=
O
InChI:   InChI=1/C24H26N2O7S/c1-31-19-7-10-22-17(13-19)12-18(23(27)25-22)14-26(15-20-4-3-11-33-20)34(29,30)21-8-5-16(6-9-21)24(28)32-2/h5-10,12-13,20H,3-4,11,14-15H2,1-2H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.545 g/mol  logS: -5.05981  SlogP: 2.6872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921667  Sterimol/B1: 2.99781  Sterimol/B2: 3.9856  Sterimol/B3: 4.49647
  Sterimol/B4: 8.04187  Sterimol/L: 18.1221 
 
 Surface and Volume Properties
  Accessible surface: 694.914  Positive charged surface: 481.707  Negative charged surface: 213.207  Volume: 435
  Hydrophobic surface: 538.171  Hydrophilic surface: 156.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.