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ASINEX-ZINC00805380

 MMsINC code: MMs00172336
Type: Neutral
Formula: C19H21NO6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C(OC)=O)C(OC)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C19H21NO6S/c1-11-8-12(2)17(13(3)9-11)27(23,24)20-16-10-14(18(21)25-4)6-7-15(16)19(22)26-5/h6-10,20H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.444 g/mol  logS: -4.60504  SlogP: 2.98586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236656  Sterimol/B1: 2.40845  Sterimol/B2: 2.47875  Sterimol/B3: 7.4144
  Sterimol/B4: 10.419  Sterimol/L: 14.2219 
 
 Surface and Volume Properties
  Accessible surface: 610.844  Positive charged surface: 410.366  Negative charged surface: 200.478  Volume: 350.5
  Hydrophobic surface: 500.503  Hydrophilic surface: 110.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.