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CHEMBRIDGE-ZINC04178522

 MMsINC code: MMs00764778
Type: Neutral
Formula: C18H15N3S
SMILES:   s1c(C)c(nc1Nc1c2c(nc3c1cccc3)cccc2)C
InChI:   InChI=1/C18H15N3S/c1-11-12(2)22-18(19-11)21-17-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)17/h3-10H,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=82.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.405 g/mol  logS: -5.53857  SlogP: 5.20494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150187  Sterimol/B1: 2.1615  Sterimol/B2: 6.03357  Sterimol/B3: 6.0831
  Sterimol/B4: 6.1977  Sterimol/L: 13.2919 
 
 Surface and Volume Properties
  Accessible surface: 542.27  Positive charged surface: 299.086  Negative charged surface: 235.629  Volume: 294.25
  Hydrophobic surface: 496.947  Hydrophilic surface: 45.323
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.