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PUBCHEM-ZINC04703589

 MMsINC code: MMs03160982
Type: Neutral
Formula: C16H24N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(N2CCCC2)c([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C16H24N4O4S/c1-2-25(23,24)19-11-9-17(10-12-19)14-5-6-15(20(21)22)16(13-14)18-7-3-4-8-18/h5-6,13H,2-4,7-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.458 g/mol  logS: -2.9424  SlogP: 1.6667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518569  Sterimol/B1: 3.52025  Sterimol/B2: 3.57832  Sterimol/B3: 3.83816
  Sterimol/B4: 6.49832  Sterimol/L: 16.7777 
 
 Surface and Volume Properties
  Accessible surface: 590.196  Positive charged surface: 391.558  Negative charged surface: 198.638  Volume: 329.875
  Hydrophobic surface: 419.834  Hydrophilic surface: 170.362
 
 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.