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PUBCHEM-ZINC01150668

 MMsINC code: MMs02779814
Type: Neutral
Formula: C19H16N2O4S2
SMILES:   S(Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C19H16N2O4S2/c22-21(23)18-8-4-5-9-19(18)27(24,25)20-16-12-10-15(11-13-16)14-26-17-6-2-1-3-7-17/h1-13,20H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -6.62625  SlogP: 4.9543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820082  Sterimol/B1: 3.89997  Sterimol/B2: 4.62944  Sterimol/B3: 4.77779
  Sterimol/B4: 6.10062  Sterimol/L: 17.1367 
 
 Surface and Volume Properties
  Accessible surface: 619.137  Positive charged surface: 277.22  Negative charged surface: 341.917  Volume: 341.25
  Hydrophobic surface: 455.199  Hydrophilic surface: 163.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.