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PUBCHEM-ZINC02858734

 MMsINC code: MMs02942846
Type: Neutral
Formula: C23H23N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)c1ccc(OC)cc1)c1cc
c(cc1)C
InChI:   InChI=1/C23H23N3O6S/c1-16-7-13-20(14-8-16)33(30,31)25(18-9-11-19(32-3)12-10-18)15-23(27)24-21-5-4-6-22(17(21)2)26(28)29/h4-14H,15H2,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.518 g/mol  logS: -6.59373  SlogP: 4.05424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122522  Sterimol/B1: 2.5945  Sterimol/B2: 3.1779  Sterimol/B3: 5.5994
  Sterimol/B4: 11.6707  Sterimol/L: 18.7219 
 
 Surface and Volume Properties
  Accessible surface: 728.963  Positive charged surface: 405.195  Negative charged surface: 323.767  Volume: 416.875
  Hydrophobic surface: 576.155  Hydrophilic surface: 152.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.