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ENAMINE-ZINC03551620

 MMsINC code: MMs01503820
Type: Neutral
Formula: C18H16N2O8S
SMILES:   S(Oc1ccc(cc1)C(OCC(=O)NC1CC1)=O)(=O)(=O)c1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C18H16N2O8S/c21-17(19-13-6-7-13)11-27-18(22)12-4-8-15(9-5-12)28-29(25,26)16-3-1-2-14(10-16)20(23)24/h1-5,8-10,13H,6-7,11H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.398 g/mol  logS: -5.37912  SlogP: 1.7979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311797  Sterimol/B1: 2.097  Sterimol/B2: 4.31868  Sterimol/B3: 4.64565
  Sterimol/B4: 7.71256  Sterimol/L: 18.7719 
 
 Surface and Volume Properties
  Accessible surface: 657.714  Positive charged surface: 321.388  Negative charged surface: 336.326  Volume: 348.75
  Hydrophobic surface: 372.767  Hydrophilic surface: 284.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.