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PUBCHEM-ZINC01049430

 MMsINC code: MMs02760849
Type: Neutral
Formula: C18H14N2O4S2
SMILES:   S(c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C18H14N2O4S2/c21-20(22)14-10-12-16(13-11-14)26(23,24)19-17-8-4-5-9-18(17)25-15-6-2-1-3-7-15/h1-13,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -6.68221  SlogP: 4.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174784  Sterimol/B1: 4.19462  Sterimol/B2: 4.42412  Sterimol/B3: 4.9782
  Sterimol/B4: 6.4344  Sterimol/L: 14.5801 
 
 Surface and Volume Properties
  Accessible surface: 583.952  Positive charged surface: 253.568  Negative charged surface: 330.383  Volume: 327.875
  Hydrophobic surface: 403.624  Hydrophilic surface: 180.328
 
 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.