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PUBCHEM-ZINC05284426

 MMsINC code: MMs03232439
Type: Neutral
Formula: C18H16N4S
SMILES:   s1cc(nc1C(n1nnc2c1cccc2)(C)C)-c1ccccc1
InChI:   InChI=1/C18H16N4S/c1-18(2,22-16-11-7-6-10-14(16)20-21-22)17-19-15(12-23-17)13-8-4-3-5-9-13/h3-12H,1-2H3

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Potential Energy
Epot(MMFF94)=99.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -4.56962  SlogP: 4.6497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271813  Sterimol/B1: 2.39221  Sterimol/B2: 2.75299  Sterimol/B3: 4.85533
  Sterimol/B4: 5.64733  Sterimol/L: 17.8504 
 
 Surface and Volume Properties
  Accessible surface: 545.168  Positive charged surface: 271.372  Negative charged surface: 273.796  Volume: 305.375
  Hydrophobic surface: 467.316  Hydrophilic surface: 77.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.