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MAYBRIDGE-ZINC04382174

 MMsINC code: MMs02173092
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-/m1/s1

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Potential Energy
Epot(MMFF94)=111.811 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: 0.0598244  Sterimol/B1: 3.09297  Sterimol/B2: 3.94641  Sterimol/B3: 4.30241
  Sterimol/B4: 7.68066  Sterimol/L: 16.7264 
 
 Surface and Volume Properties
  Accessible surface: 627.338  Positive charged surface: 313.661  Negative charged surface: 313.677  Volume: 331.25
  Hydrophobic surface: 386.795  Hydrophilic surface: 240.543
 
 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.