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ASINEX-ZINC00807615

 MMsINC code: MMs00173574
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)C1CCCCC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C23H31N3O3S/c1-17-12-18(2)23(19(3)13-17)30(28,29)26(21-9-5-4-6-10-21)16-22(27)25-15-20-8-7-11-24-14-20/h7-8,11-14,21H,4-6,9-10,15-16H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -4.24677  SlogP: 3.91306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954572  Sterimol/B1: 2.5462  Sterimol/B2: 2.55284  Sterimol/B3: 5.70337
  Sterimol/B4: 10.4539  Sterimol/L: 17.8186 
 
 Surface and Volume Properties
  Accessible surface: 701.794  Positive charged surface: 476.279  Negative charged surface: 225.516  Volume: 413.875
  Hydrophobic surface: 610.909  Hydrophilic surface: 90.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.