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ASINEX-ZINC05017385

 MMsINC code: MMs00436534
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S1C(=O)/C(/N=C1N1CCOCC1)=C\c1ccc(OC)cc1
InChI:   InChI=1/C15H16N2O3S/c1-19-12-4-2-11(3-5-12)10-13-14(18)21-15(16-13)17-6-8-20-9-7-17/h2-5,10H,6-9H2,1H3/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.4213  SlogP: 1.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307705  Sterimol/B1: 2.87741  Sterimol/B2: 3.80569  Sterimol/B3: 3.81597
  Sterimol/B4: 4.13266  Sterimol/L: 17.6758 
 
 Surface and Volume Properties
  Accessible surface: 534.005  Positive charged surface: 380.115  Negative charged surface: 153.89  Volume: 277.125
  Hydrophobic surface: 410.582  Hydrophilic surface: 123.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.