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PUBCHEM-ZINC04578184

 MMsINC code: MMs03137201
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(=O)(=O)(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H20N2O4S/c17-16(18)13-9-6-10-14(11-13)21(19,20)15-12-7-4-2-1-3-5-8-12/h6,9-12,15H,1-5,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -4.51467  SlogP: 2.986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197124  Sterimol/B1: 2.46293  Sterimol/B2: 2.82731  Sterimol/B3: 5.66705
  Sterimol/B4: 6.57758  Sterimol/L: 13.6726 
 
 Surface and Volume Properties
  Accessible surface: 495.387  Positive charged surface: 263.54  Negative charged surface: 231.847  Volume: 277.25
  Hydrophobic surface: 338.407  Hydrophilic surface: 156.98
 
 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.