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COMBIBLOCK-ZINC04369126

 MMsINC code: MMs01120440
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h4,7-10,13H,1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -3.48423  SlogP: 2.2058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169493  Sterimol/B1: 2.20164  Sterimol/B2: 2.3115  Sterimol/B3: 5.41099
  Sterimol/B4: 6.29044  Sterimol/L: 13.6052 
 
 Surface and Volume Properties
  Accessible surface: 477.24  Positive charged surface: 253.016  Negative charged surface: 224.224  Volume: 247.625
  Hydrophobic surface: 319.889  Hydrophilic surface: 157.351
 
 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.