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ENAMINE-ZINC04241794

 MMsINC code: MMs01536646
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-/m1/s1

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Potential Energy
Epot(MMFF94)=79.6623 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: 0.041139  Sterimol/B1: 2.06316  Sterimol/B2: 3.26459  Sterimol/B3: 3.89173
  Sterimol/B4: 8.31188  Sterimol/L: 16.4192 
 
 Surface and Volume Properties
  Accessible surface: 580.802  Positive charged surface: 376.174  Negative charged surface: 199.318  Volume: 323.875
  Hydrophobic surface: 465.242  Hydrophilic surface: 115.56
 
 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.