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MAYBRIDGE-ZINC04382176

 MMsINC code: MMs02173093
Type: Neutral
Formula: C17H17NO8S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=O)c1ccc(OC(C(OCC)=O)C)cc1
InChI:   InChI=1/C17H17NO8S/c1-3-24-17(19)12(2)25-14-8-10-16(11-9-14)27(22,23)26-15-6-4-13(5-7-15)18(20)21/h4-12H,3H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.388 g/mol  logS: -5.38541  SlogP: 2.6929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441049  Sterimol/B1: 2.51877  Sterimol/B2: 4.63495  Sterimol/B3: 4.7896
  Sterimol/B4: 6.96785  Sterimol/L: 18.4947 
 
 Surface and Volume Properties
  Accessible surface: 623.377  Positive charged surface: 312.602  Negative charged surface: 310.775  Volume: 329.625
  Hydrophobic surface: 385.119  Hydrophilic surface: 238.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.