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ENAMINE-ZINC03260617

 MMsINC code: MMs01336536
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2c(nc1C(=O)NCC(N(C)C)c1ccccc1)cccc2
InChI:   InChI=1/C18H19N3OS/c1-21(2)15(13-8-4-3-5-9-13)12-19-17(22)18-20-14-10-6-7-11-16(14)23-18/h3-11,15H,12H2,1-2H3,(H,19,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=105.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -3.71373  SlogP: 3.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518611  Sterimol/B1: 2.27332  Sterimol/B2: 4.01201  Sterimol/B3: 4.92168
  Sterimol/B4: 5.54806  Sterimol/L: 18.3795 
 
 Surface and Volume Properties
  Accessible surface: 584.944  Positive charged surface: 361.535  Negative charged surface: 223.409  Volume: 316.125
  Hydrophobic surface: 508.794  Hydrophilic surface: 76.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01336537
ENAMINE-ZINC03260617