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IBS-ZINC00520433

 MMsINC code: MMs01744634
Type: Neutral
Formula: C18H19N3S
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1cc(ccc1)C)C
InChI:   InChI=1/C18H19N3S/c1-11-6-5-7-13(10-11)21-17-16-14-8-3-4-9-15(14)22-18(16)20-12(2)19-17/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=70.9198 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: 0.0457114  Sterimol/B1: 2.35212  Sterimol/B2: 2.50837  Sterimol/B3: 3.8
  Sterimol/B4: 9.59908  Sterimol/L: 14.4329 
 
 Surface and Volume Properties
  Accessible surface: 550.624  Positive charged surface: 346.972  Negative charged surface: 198.291  Volume: 304.875
  Hydrophobic surface: 508.27  Hydrophilic surface: 42.354
 
 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.