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PUBCHEM-ZINC05541253

 MMsINC code: MMs03302179
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(c1cc(C)c([N+](=O)[O-])cc1)c1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O4S/c1-9-7-11(3-5-13(9)15(17)18)21-12-4-6-14(16(19)20)10(2)8-12/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -6.13154  SlogP: 4.27104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13041  Sterimol/B1: 1.969  Sterimol/B2: 4.05553  Sterimol/B3: 4.3089
  Sterimol/B4: 6.99723  Sterimol/L: 14.985 
 
 Surface and Volume Properties
  Accessible surface: 501.851  Positive charged surface: 203.944  Negative charged surface: 297.906  Volume: 261.625
  Hydrophobic surface: 321.737  Hydrophilic surface: 180.114
 
 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.