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PUBCHEM-ZINC05126526

 MMsINC code: MMs03205938
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(C)c1nc(nc(N2CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -4.96905  SlogP: 3.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324628  Sterimol/B1: 2.36959  Sterimol/B2: 4.49331  Sterimol/B3: 4.52271
  Sterimol/B4: 8.76418  Sterimol/L: 17.086 
 
 Surface and Volume Properties
  Accessible surface: 622.123  Positive charged surface: 434.579  Negative charged surface: 181.025  Volume: 340.625
  Hydrophobic surface: 505.354  Hydrophilic surface: 116.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03205939
PUBCHEM-ZINC05126526