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PUBCHEM-ZINC05126526

 MMsINC code: MMs03205939
Type: Ionized
Formula: C18H25N4OS+
SMILES:   S(C)c1nc(nc(N2CC[NH+](CC2)CC)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H24N4OS/c1-4-21-9-11-22(12-10-21)16-13-17(24-3)20-18(19-16)14-5-7-15(23-2)8-6-14/h5-8,13H,4,9-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.491 g/mol  logS: -4.94466  SlogP: 1.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044925  Sterimol/B1: 2.47911  Sterimol/B2: 4.1831  Sterimol/B3: 4.72003
  Sterimol/B4: 9.08284  Sterimol/L: 16.8377 
 
 Surface and Volume Properties
  Accessible surface: 628.248  Positive charged surface: 453.318  Negative charged surface: 169.749  Volume: 348.25
  Hydrophobic surface: 488.11  Hydrophilic surface: 140.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03205938
PUBCHEM-ZINC05126526