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CHEMDIV-ZINC02460945

 MMsINC code: MMs00877253
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cccc1C(=O)NCCCc1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C18H19N3OS/c1-2-12-21-15-8-4-3-7-14(15)20-17(21)10-5-11-19-18(22)16-9-6-13-23-16/h2-4,6-9,13H,1,5,10-12H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=38.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.01058  SlogP: 3.91277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901028  Sterimol/B1: 2.097  Sterimol/B2: 4.22874  Sterimol/B3: 4.25508
  Sterimol/B4: 7.6639  Sterimol/L: 18.2782 
 
 Surface and Volume Properties
  Accessible surface: 596.732  Positive charged surface: 331.748  Negative charged surface: 264.984  Volume: 321.375
  Hydrophobic surface: 480.922  Hydrophilic surface: 115.81
 
 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.