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ASINEX-ZINC00895700

 MMsINC code: MMs00211194
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(nc1C)cccc2)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C24H25N3O4S/c1-18-25-21-12-6-7-13-22(21)26(18)16-19(28)17-27(23-14-8-9-15-24(23)31-2)32(29,30)20-10-4-3-5-11-20/h3-15,19,28H,16-17H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -5.07048  SlogP: 3.87612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338279  Sterimol/B1: 3.03318  Sterimol/B2: 3.31344  Sterimol/B3: 6.16273
  Sterimol/B4: 8.16186  Sterimol/L: 13.6521 
 
 Surface and Volume Properties
  Accessible surface: 652.263  Positive charged surface: 377.257  Negative charged surface: 275.006  Volume: 420.625
  Hydrophobic surface: 566.035  Hydrophilic surface: 86.228
 
 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.