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ASINEX-ZINC04833171

 MMsINC code: MMs00376030
Type: Neutral
Formula: C19H17NO5S
SMILES:   S(=O)(=O)(NC(C(O)c1ccccc1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17NO5S/c21-18(14-7-2-1-3-8-14)17(19(22)23)20-26(24,25)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17-18,20-21H,(H,22,23)/t17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -4.66194  SlogP: 2.4004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118345  Sterimol/B1: 2.47099  Sterimol/B2: 4.14391  Sterimol/B3: 4.57733
  Sterimol/B4: 5.75689  Sterimol/L: 16.4363 
 
 Surface and Volume Properties
  Accessible surface: 574.954  Positive charged surface: 285.77  Negative charged surface: 282.42  Volume: 326
  Hydrophobic surface: 415.362  Hydrophilic surface: 159.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00376031
ASINEX-ZINC04833171