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CHEMBLOCK-ZINC04148011

 MMsINC code: MMs00543802
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OCCCC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H18N2O5S/c1-2-3-11-23-16-10-5-4-9-15(16)17-24(21,22)14-8-6-7-13(12-14)18(19)20/h4-10,12,17H,2-3,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -4.93153  SlogP: 3.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169335  Sterimol/B1: 4.16672  Sterimol/B2: 4.63905  Sterimol/B3: 5.54412
  Sterimol/B4: 6.87359  Sterimol/L: 15.2255 
 
 Surface and Volume Properties
  Accessible surface: 585.453  Positive charged surface: 313.704  Negative charged surface: 271.749  Volume: 308.625
  Hydrophobic surface: 404.196  Hydrophilic surface: 181.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.