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ASINEX-ZINC00895650

 MMsINC code: MMs00211185
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(nc1)cccc2)c1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C24H25N3O4S/c1-18-11-13-20(14-12-18)32(29,30)27(23-9-5-6-10-24(23)31-2)16-19(28)15-26-17-25-21-7-3-4-8-22(21)26/h3-14,17,19,28H,15-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -5.55211  SlogP: 3.87612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713394  Sterimol/B1: 2.81  Sterimol/B2: 3.49821  Sterimol/B3: 5.46207
  Sterimol/B4: 8.36926  Sterimol/L: 18.6362 
 
 Surface and Volume Properties
  Accessible surface: 691.012  Positive charged surface: 423.58  Negative charged surface: 267.432  Volume: 424.25
  Hydrophobic surface: 599.814  Hydrophilic surface: 91.198
 
 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.