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PUBCHEM-ZINC05537717

 MMsINC code: MMs03301544
Type: Neutral
Formula: C17H18N5O3S2+
SMILES:   s1c[n+](c(C)c1CCO)-c1cnc(nc1NSc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C17H18N5O3S2/c1-11-15(7-8-23)26-10-21(11)14-9-18-12(2)19-17(14)20-27-16-6-4-3-5-13(16)22(24)25/h3-6,9-10,23H,7-8H2,1-2H3,(H,18,19,20)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.495 g/mol  logS: -4.78598  SlogP: 2.99381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23085  Sterimol/B1: 3.8731  Sterimol/B2: 5.40696  Sterimol/B3: 5.89112
  Sterimol/B4: 7.20876  Sterimol/L: 13.9655 
 
 Surface and Volume Properties
  Accessible surface: 616.637  Positive charged surface: 355.114  Negative charged surface: 261.523  Volume: 349.875
  Hydrophobic surface: 456.734  Hydrophilic surface: 159.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.