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ASINEX-ZINC00918045

MMsINC code: MMs00219645

Type: Neutral
Formula: C26H24N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)Cc1ccccc1)c1ccc(cc1)C(=O)
C
InChI:   InChI=1/C26H24N2O5S/c1-18(29)20-8-11-24(12-9-20)34(31,32)28(16-19-6-4-3-5-7-19)17-22-14-21-15-23(33-2)10-13-25(21)27-26(22)30/h3-15H,16-17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.553 g/mol  logS: -6.06323  SlogP: 4.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162884  Sterimol/B1: 2.14389  Sterimol/B2: 2.2542  Sterimol/B3: 6.2396
  Sterimol/B4: 13.9621  Sterimol/L: 15.8486 
 
 Surface and Volume Properties
  Accessible surface: 712.038  Positive charged surface: 420.085  Negative charged surface: 291.954  Volume: 436
  Hydrophobic surface: 563.68  Hydrophilic surface: 148.358
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.