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PUBCHEM-ZINC00387276

 MMsINC code: MMs02670651
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CC)c1nc(nc(N2CCN(CC2)C)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H24N4OS/c1-4-24-17-13-16(22-11-9-21(2)10-12-22)19-18(20-17)14-5-7-15(23-3)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)=101.804 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: 0.0269156  Sterimol/B1: 2.02806  Sterimol/B2: 3.04583  Sterimol/B3: 3.13043
  Sterimol/B4: 12.5256  Sterimol/L: 15.4367 
 
 Surface and Volume Properties
  Accessible surface: 626.364  Positive charged surface: 471.479  Negative charged surface: 149.492  Volume: 341
  Hydrophobic surface: 514.022  Hydrophilic surface: 112.342
 
 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


MMs02670652
PUBCHEM-ZINC00387276