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PUBCHEM-ZINC05310115

 MMsINC code: MMs03236895
Type: Neutral
Formula: C20H20N4S
SMILES:   s1cc(nc1C(n1nnc2c1cccc2)CCCC)-c1ccccc1
InChI:   InChI=1/C20H20N4S/c1-2-3-12-19(24-18-13-8-7-11-16(18)22-23-24)20-21-17(14-25-20)15-9-5-4-6-10-15/h4-11,13-14,19H,2-3,12H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -5.47462  SlogP: 5.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125358  Sterimol/B1: 2.44458  Sterimol/B2: 3.42225  Sterimol/B3: 5.46077
  Sterimol/B4: 9.56209  Sterimol/L: 16.0931 
 
 Surface and Volume Properties
  Accessible surface: 622.657  Positive charged surface: 339.959  Negative charged surface: 282.698  Volume: 342.875
  Hydrophobic surface: 550.929  Hydrophilic surface: 71.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.