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COMGENEX-ZINC06776928

 MMsINC code: MMs01209198
Type: Neutral
Formula: C18H18N4OS
SMILES:   s1cccc1C(=O)Nc1c(ncnc1N(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C18H18N4OS/c1-12-6-4-7-13(10-12)15-16(17(22(2)3)20-11-19-15)21-18(23)14-8-5-9-24-14/h4-11H,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=141.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -5.17217  SlogP: 3.83182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841471  Sterimol/B1: 2.92325  Sterimol/B2: 3.76478  Sterimol/B3: 5.86522
  Sterimol/B4: 7.35476  Sterimol/L: 13.9572 
 
 Surface and Volume Properties
  Accessible surface: 570.008  Positive charged surface: 371.481  Negative charged surface: 195.213  Volume: 320.375
  Hydrophobic surface: 492.073  Hydrophilic surface: 77.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.