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ASINEX-ZINC01902848

 MMsINC code: MMs00259685
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO5S/c1-17-9-4-6-10(7-5-9)18(15,16)12-8-2-3-11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.35277  SlogP: 0.8383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728903  Sterimol/B1: 2.14065  Sterimol/B2: 3.44463  Sterimol/B3: 4.1322
  Sterimol/B4: 7.63024  Sterimol/L: 15.2171 
 
 Surface and Volume Properties
  Accessible surface: 492.777  Positive charged surface: 306.401  Negative charged surface: 186.376  Volume: 237
  Hydrophobic surface: 301.655  Hydrophilic surface: 191.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00259686
ASINEX-ZINC01902848