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CHEMBLOCK-ZINC03617041

 MMsINC code: MMs00537961
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)c1cc(ccc1)C
InChI:   InChI=1/C14H12N2O4S/c1-9-4-3-5-12(6-9)21-14-8-11(15(17)18)7-13(10(14)2)16(19)20/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -6.44499  SlogP: 4.27104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139117  Sterimol/B1: 2.25186  Sterimol/B2: 4.38137  Sterimol/B3: 5.88616
  Sterimol/B4: 6.10117  Sterimol/L: 14.2143 
 
 Surface and Volume Properties
  Accessible surface: 496.351  Positive charged surface: 208.216  Negative charged surface: 288.135  Volume: 261.5
  Hydrophobic surface: 320.914  Hydrophilic surface: 175.437
 
 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.