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ASINEX-ZINC00895709

 MMsINC code: MMs00211196
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(nc1C)cccc2)c1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C25H27N3O4S/c1-18-12-14-21(15-13-18)33(30,31)28(24-10-6-7-11-25(24)32-3)17-20(29)16-27-19(2)26-22-8-4-5-9-23(22)27/h4-15,20,29H,16-17H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -5.5444  SlogP: 4.18454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831892  Sterimol/B1: 2.48468  Sterimol/B2: 3.62752  Sterimol/B3: 5.31945
  Sterimol/B4: 9.66844  Sterimol/L: 18.2195 
 
 Surface and Volume Properties
  Accessible surface: 711.815  Positive charged surface: 427.549  Negative charged surface: 284.266  Volume: 438.25
  Hydrophobic surface: 629.102  Hydrophilic surface: 82.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.