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ENAMINE-ZINC03370744

 MMsINC code: MMs01401629
Type: Neutral
Formula: C18H19N3S
SMILES:   s1cc(c2c1ncnc2NC1CCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C18H19N3S/c1-12-6-8-13(9-7-12)15-10-22-18-16(15)17(19-11-20-18)21-14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=61.3693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.437 g/mol  logS: -6.51661  SlogP: 5.02122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14186  Sterimol/B1: 3.21369  Sterimol/B2: 3.7396  Sterimol/B3: 5.02281
  Sterimol/B4: 6.83988  Sterimol/L: 13.3649 
 
 Surface and Volume Properties
  Accessible surface: 514.904  Positive charged surface: 317.006  Negative charged surface: 193.378  Volume: 303.625
  Hydrophobic surface: 445.495  Hydrophilic surface: 69.409
 
 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.