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NCID-ZINC01675839

 MMsINC code: MMs02311116
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O4S/c17-15(18)13-5-1-11(2-6-13)9-21-10-12-3-7-14(8-4-12)16(19)20/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -5.69868  SlogP: 4.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814355  Sterimol/B1: 2.422  Sterimol/B2: 3.29093  Sterimol/B3: 4.01788
  Sterimol/B4: 4.82081  Sterimol/L: 17.2447 
 
 Surface and Volume Properties
  Accessible surface: 529.095  Positive charged surface: 226.092  Negative charged surface: 303.003  Volume: 264
  Hydrophobic surface: 329.404  Hydrophilic surface: 199.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.