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PUBCHEM-ZINC06910950

 MMsINC code: MMs03900760
Type: Ionized
Formula: C19H25N4O4S+
SMILES:   s1cccc1C([NH+](C)C)CNC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)cc1
InChI:   InChI=1/C19H24N4O4S/c1-21(2)17(18-4-3-11-28-18)13-20-19(24)14-5-6-15(16(12-14)23(25)26)22-7-9-27-10-8-22/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,20,24)/p+1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -3.9882  SlogP: 1.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501444  Sterimol/B1: 2.585  Sterimol/B2: 2.74633  Sterimol/B3: 4.81781
  Sterimol/B4: 5.83978  Sterimol/L: 19.4265 
 
 Surface and Volume Properties
  Accessible surface: 649.759  Positive charged surface: 441.376  Negative charged surface: 208.384  Volume: 378.375
  Hydrophobic surface: 500.244  Hydrophilic surface: 149.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03900759
PUBCHEM-ZINC06910950