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ASINEX-ZINC00863049

 MMsINC code: MMs00198266
Type: Neutral
Formula: C23H20N2O6S
SMILES:   S1(=O)(=O)N(CC(O)COc2ccccc2C(=O)Nc2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C23H20N2O6S/c26-17(14-25-23(28)19-11-5-7-13-21(19)32(25,29)30)15-31-20-12-6-4-10-18(20)22(27)24-16-8-2-1-3-9-16/h1-13,17,26H,14-15H2,(H,24,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.487 g/mol  logS: -5.43864  SlogP: 2.5233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493585  Sterimol/B1: 2.55732  Sterimol/B2: 3.88608  Sterimol/B3: 4.32937
  Sterimol/B4: 11.5517  Sterimol/L: 18.1195 
 
 Surface and Volume Properties
  Accessible surface: 717.694  Positive charged surface: 385.366  Negative charged surface: 332.329  Volume: 395.5
  Hydrophobic surface: 559.323  Hydrophilic surface: 158.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.