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ASINEX-ZINC01338182

 MMsINC code: MMs00239128
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1c2cc(n(c2cc1C)CC(=O)NCc1ccccc1)C(OCC)=O
InChI:   InChI=1/C19H20N2O3S/c1-3-24-19(23)16-10-17-15(9-13(2)25-17)21(16)12-18(22)20-11-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.30706  SlogP: 4.03712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469248  Sterimol/B1: 2.48037  Sterimol/B2: 2.52055  Sterimol/B3: 4.04815
  Sterimol/B4: 9.4757  Sterimol/L: 16.3938 
 
 Surface and Volume Properties
  Accessible surface: 624.408  Positive charged surface: 358.173  Negative charged surface: 266.236  Volume: 338.875
  Hydrophobic surface: 525.94  Hydrophilic surface: 98.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.