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ASINEX-ZINC00827705

 MMsINC code: MMs00183833
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(N(CC(OC)=O)c1ccc(cc1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H23NO4S/c1-14(2)16-7-9-17(10-8-16)20(13-19(21)24-4)25(22,23)18-11-5-15(3)6-12-18/h5-12,14H,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -5.50875  SlogP: 3.48672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103902  Sterimol/B1: 2.43139  Sterimol/B2: 2.6166  Sterimol/B3: 5.13792
  Sterimol/B4: 11.0224  Sterimol/L: 15.5124 
 
 Surface and Volume Properties
  Accessible surface: 624.626  Positive charged surface: 405.211  Negative charged surface: 219.415  Volume: 347.125
  Hydrophobic surface: 504.896  Hydrophilic surface: 119.73
 
 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.