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ASINEX-ZINC04971226

 MMsINC code: MMs00418891
Type: Neutral
Formula: C19H22N2O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(Cc1ccoc1)C1CCCCC1
InChI:   InChI=1/C19H22N2O2S/c1-20-16-8-10-24-18(16)11-17(20)19(22)21(12-14-7-9-23-13-14)15-5-3-2-4-6-15/h7-11,13,15H,2-6,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -4.22209  SlogP: 5.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17221  Sterimol/B1: 1.99844  Sterimol/B2: 2.98642  Sterimol/B3: 6.45325
  Sterimol/B4: 7.59325  Sterimol/L: 15.6309 
 
 Surface and Volume Properties
  Accessible surface: 559.671  Positive charged surface: 327.07  Negative charged surface: 232.6  Volume: 331
  Hydrophobic surface: 523.277  Hydrophilic surface: 36.394
 
 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.