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PUBCHEM-ZINC01053223

 MMsINC code: MMs02761670
Type: Neutral
Formula: C20H17N3O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc
1
InChI:   InChI=1/C20H17N3O5S/c1-22(17-5-3-2-4-6-17)29(27,28)19-13-9-16(10-14-19)21-20(24)15-7-11-18(12-8-15)23(25)26/h2-14H,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.438 g/mol  logS: -5.88252  SlogP: 3.6722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549023  Sterimol/B1: 2.54968  Sterimol/B2: 3.08215  Sterimol/B3: 4.9254
  Sterimol/B4: 7.48461  Sterimol/L: 19.7078 
 
 Surface and Volume Properties
  Accessible surface: 632.444  Positive charged surface: 295.204  Negative charged surface: 337.24  Volume: 355.375
  Hydrophobic surface: 459.647  Hydrophilic surface: 172.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.