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ASINEX-ZINC04399732

 MMsINC code: MMs00332767
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)N1CCN(CC1)C1CCCC1
InChI:   InChI=1/C24H27N3O2S/c28-22(18-6-2-1-3-7-18)17-27-20-10-15-30-23(20)16-21(27)24(29)26-13-11-25(12-14-26)19-8-4-5-9-19/h1-3,6-7,10,15-16,19H,4-5,8-9,11-14,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -4.4863  SlogP: 4.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137555  Sterimol/B1: 2.33241  Sterimol/B2: 3.9173  Sterimol/B3: 5.2582
  Sterimol/B4: 11.0378  Sterimol/L: 16.6766 
 
 Surface and Volume Properties
  Accessible surface: 692.952  Positive charged surface: 427.775  Negative charged surface: 265.176  Volume: 404.625
  Hydrophobic surface: 647.513  Hydrophilic surface: 45.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00332768
ASINEX-ZINC04399732