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ASINEX-ZINC00895646

 MMsINC code: MMs00211183
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(nc1)cccc2)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C24H25N3O4S/c1-18-7-13-22(14-8-18)32(29,30)27(19-9-11-21(31-2)12-10-19)16-20(28)15-26-17-25-23-5-3-4-6-24(23)26/h3-14,17,20,28H,15-16H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.602 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: 0.075297  Sterimol/B1: 2.32587  Sterimol/B2: 3.06432  Sterimol/B3: 5.52327
  Sterimol/B4: 11.0129  Sterimol/L: 18.6878 
 
 Surface and Volume Properties
  Accessible surface: 721.186  Positive charged surface: 454.409  Negative charged surface: 266.777  Volume: 422.25
  Hydrophobic surface: 624.545  Hydrophilic surface: 96.641
 
 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.