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PUBCHEM-ZINC04740952

 MMsINC code: MMs03164702
Type: Neutral
Formula: C17H27N5O4S
SMILES:   S(=O)(=O)(N(C)C)N1CCN(CC1)c1cc(N2CCCCC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C17H27N5O4S/c1-18(2)27(25,26)21-12-10-19(11-13-21)15-6-7-16(22(23)24)17(14-15)20-8-4-3-5-9-20/h6-7,14H,3-5,8-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.5 g/mol  logS: -2.58983  SlogP: 1.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102927  Sterimol/B1: 2.44046  Sterimol/B2: 2.80389  Sterimol/B3: 6.26886
  Sterimol/B4: 7.44624  Sterimol/L: 16.3116 
 
 Surface and Volume Properties
  Accessible surface: 616.227  Positive charged surface: 442.013  Negative charged surface: 174.214  Volume: 361
  Hydrophobic surface: 476.067  Hydrophilic surface: 140.16
 
 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.