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CHEMBRIDGE-ZINC00215523

 MMsINC code: MMs00596229
Type: Neutral
Formula: C18H19N3S
SMILES:   s1c2CCCCc2c2c1nc(nc2NCc1ccccc1)C
InChI:   InChI=1/C18H19N3S/c1-12-20-17(19-11-13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)22-18(16)21-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=50.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -5.50939  SlogP: 4.75696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914097  Sterimol/B1: 1.969  Sterimol/B2: 3.62311  Sterimol/B3: 3.66735
  Sterimol/B4: 10.7932  Sterimol/L: 13.9283 
 
 Surface and Volume Properties
  Accessible surface: 558.364  Positive charged surface: 360.402  Negative charged surface: 193.024  Volume: 303.875
  Hydrophobic surface: 508.979  Hydrophilic surface: 49.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.