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IBS-ZINC00520742

 MMsINC code: MMs01744765
Type: Neutral
Formula: C18H19N3S
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1ccc(cc1)C)C
InChI:   InChI=1/C18H19N3S/c1-11-7-9-13(10-8-11)21-17-16-14-5-3-4-6-15(14)22-18(16)20-12(2)19-17/h7-10H,3-6H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=70.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -6.03927  SlogP: 4.93048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352242  Sterimol/B1: 2.89686  Sterimol/B2: 3.04882  Sterimol/B3: 3.19701
  Sterimol/B4: 8.00286  Sterimol/L: 15.2491 
 
 Surface and Volume Properties
  Accessible surface: 552.52  Positive charged surface: 347.209  Negative charged surface: 199.752  Volume: 302.375
  Hydrophobic surface: 507.836  Hydrophilic surface: 44.684
 
 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.