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ASINEX-ZINC04970971

 MMsINC code: MMs00418754
Type: Neutral
Formula: C21H24N2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)N(C)C1CCCCC1
InChI:   InChI=1/C21H24N2OS/c1-22(17-10-6-3-7-11-17)21(24)19-14-20-18(12-13-25-20)23(19)15-16-8-4-2-5-9-16/h2,4-5,8-9,12-14,17H,3,6-7,10-11,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -4.62344  SlogP: 5.4222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824242  Sterimol/B1: 2.23328  Sterimol/B2: 4.52841  Sterimol/B3: 4.87199
  Sterimol/B4: 7.51175  Sterimol/L: 15.2061 
 
 Surface and Volume Properties
  Accessible surface: 597.829  Positive charged surface: 365.312  Negative charged surface: 232.516  Volume: 350.375
  Hydrophobic surface: 569.865  Hydrophilic surface: 27.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.