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ASINEX-ZINC00130376

 MMsINC code: MMs00080154
Type: Neutral
Formula: C20H16N2O2S
SMILES:   s1cccc1C1=Nc2c(cccc2)C(=O)N1c1ccc(OCC)cc1
InChI:   InChI=1/C20H16N2O2S/c1-2-24-15-11-9-14(10-12-15)22-19(18-8-5-13-25-18)21-17-7-4-3-6-16(17)20(22)23/h3-13H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -5.86148  SlogP: 4.8855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489022  Sterimol/B1: 3.12409  Sterimol/B2: 3.7799  Sterimol/B3: 4.30322
  Sterimol/B4: 7.9133  Sterimol/L: 17.2781 
 
 Surface and Volume Properties
  Accessible surface: 587.287  Positive charged surface: 342.664  Negative charged surface: 244.624  Volume: 323.5
  Hydrophobic surface: 513.692  Hydrophilic surface: 73.595
 
 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.