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CHEMDIV-ZINC06938244

 MMsINC code: MMs01065385
Type: Neutral
Formula: C18H22N4OS
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C18H22N4OS/c1-3-21-9-11-22(12-10-21)17(23)15-13-19-18(24-2)20-16(15)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -4.72014  SlogP: 2.6432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686578  Sterimol/B1: 2.29437  Sterimol/B2: 4.50088  Sterimol/B3: 6.10435
  Sterimol/B4: 7.62602  Sterimol/L: 15.6562 
 
 Surface and Volume Properties
  Accessible surface: 596.651  Positive charged surface: 397.646  Negative charged surface: 196.521  Volume: 330.5
  Hydrophobic surface: 479.428  Hydrophilic surface: 117.223
 
 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


MMs01065386
CHEMDIV-ZINC06938244