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NCID-ZINC01607076

 MMsINC code: MMs02258906
Type: Neutral
Formula: C12H16N2O6S
SMILES:   S(=O)(=O)(CCCCCC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O6S/c1-2-3-4-5-8-21(19,20)12-7-6-10(13(15)16)9-11(12)14(17)18/h6-7,9H,2-5,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.334 g/mol  logS: -5.18067  SlogP: 2.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533449  Sterimol/B1: 2.97229  Sterimol/B2: 4.37384  Sterimol/B3: 4.63523
  Sterimol/B4: 4.65176  Sterimol/L: 17.5846 
 
 Surface and Volume Properties
  Accessible surface: 519.417  Positive charged surface: 252.7  Negative charged surface: 266.717  Volume: 261.375
  Hydrophobic surface: 310.212  Hydrophilic surface: 209.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.