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CHEMBLOCK-ZINC00111103

 MMsINC code: MMs00499415
Type: Neutral
Formula: C12H12N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2)cc1C
InChI:   InChI=1/C12H12N2O4S2/c1-8-6-12(9(2)19-8)20(17,18)13-10-4-3-5-11(7-10)14(15)16/h3-7,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.37 g/mol  logS: -4.11748  SlogP: 3.07394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31966  Sterimol/B1: 2.15277  Sterimol/B2: 3.51956  Sterimol/B3: 5.45731
  Sterimol/B4: 7.31011  Sterimol/L: 12.1634 
 
 Surface and Volume Properties
  Accessible surface: 486.516  Positive charged surface: 205.35  Negative charged surface: 281.166  Volume: 256.375
  Hydrophobic surface: 332.086  Hydrophilic surface: 154.43
 
 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.