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ENAMINE-ZINC04241789

 MMsINC code: MMs01536644
Type: Neutral
Formula: C18H23N3OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C18H23N3OS/c1-12-7-6-8-13(2)21(12)17(22)11-23-18-15-9-4-5-10-16(15)19-14(3)20-18/h4-5,9-10,12-13H,6-8,11H2,1-3H3/t12-,13+

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Potential Energy
Epot(MMFF94)=188.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.468 g/mol  logS: -4.93452  SlogP: 3.81982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307423  Sterimol/B1: 2.08743  Sterimol/B2: 2.69244  Sterimol/B3: 3.72233
  Sterimol/B4: 8.33445  Sterimol/L: 16.4755 
 
 Surface and Volume Properties
  Accessible surface: 565.817  Positive charged surface: 373.921  Negative charged surface: 186.951  Volume: 317.125
  Hydrophobic surface: 457.143  Hydrophilic surface: 108.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.