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ASINEX-ZINC00895688

 MMsINC code: MMs00211192
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C25H27N3O4S/c1-18-8-14-23(15-9-18)33(30,31)28(20-10-12-22(32-3)13-11-20)17-21(29)16-27-19(2)26-24-6-4-5-7-25(24)27/h4-15,21,29H,16-17H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.206 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: 0.0922139  Sterimol/B1: 2.25382  Sterimol/B2: 3.27138  Sterimol/B3: 5.34894
  Sterimol/B4: 11.9287  Sterimol/L: 17.7413 
 
 Surface and Volume Properties
  Accessible surface: 742.557  Positive charged surface: 459.118  Negative charged surface: 283.439  Volume: 438.875
  Hydrophobic surface: 651.369  Hydrophilic surface: 91.188
 
 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.