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ASINEX-ZINC00420945

 MMsINC code: MMs00133451
Type: Neutral
Formula: C18H22N2O2S
SMILES:   S(CC(=O)N1CCCCC1)c1cc(nc2c1cc(OC)cc2)C
InChI:   InChI=1/C18H22N2O2S/c1-13-10-17(15-11-14(22-2)6-7-16(15)19-13)23-12-18(21)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -4.17932  SlogP: 3.65642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215056  Sterimol/B1: 2.16135  Sterimol/B2: 2.95686  Sterimol/B3: 3.15798
  Sterimol/B4: 9.14562  Sterimol/L: 17.173 
 
 Surface and Volume Properties
  Accessible surface: 590.561  Positive charged surface: 413.777  Negative charged surface: 171.192  Volume: 319.875
  Hydrophobic surface: 507.103  Hydrophilic surface: 83.458
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.