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ASINEX-ZINC01359285

 MMsINC code: MMs00245504
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cccc1C(=O)N(Cc1cc2cc(ccc2nc1O)CC)CCO
InChI:   InChI=1/C19H20N2O3S/c1-2-13-5-6-16-14(10-13)11-15(18(23)20-16)12-21(7-8-22)19(24)17-4-3-9-25-17/h3-6,9-11,22H,2,7-8,12H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.32404  SlogP: 3.46537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229994  Sterimol/B1: 3.61451  Sterimol/B2: 3.70495  Sterimol/B3: 6.40172
  Sterimol/B4: 7.89832  Sterimol/L: 14.5676 
 
 Surface and Volume Properties
  Accessible surface: 590.527  Positive charged surface: 371.569  Negative charged surface: 215.25  Volume: 331.5
  Hydrophobic surface: 427.771  Hydrophilic surface: 162.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.