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CHEMDIV-ZINC02460914

 MMsINC code: MMs00877246
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1cccc1C(=O)NCCc1nc2c(n1CC(C)=C)cccc2
InChI:   InChI=1/C18H19N3OS/c1-13(2)12-21-15-7-4-3-6-14(15)20-17(21)9-10-19-18(22)16-8-5-11-23-16/h3-8,11H,1,9-10,12H2,2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=56.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -3.82576  SlogP: 3.91277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624736  Sterimol/B1: 2.13113  Sterimol/B2: 3.08622  Sterimol/B3: 4.10547
  Sterimol/B4: 7.88032  Sterimol/L: 17.5802 
 
 Surface and Volume Properties
  Accessible surface: 578.208  Positive charged surface: 313.867  Negative charged surface: 264.341  Volume: 321.125
  Hydrophobic surface: 480.273  Hydrophilic surface: 97.935
 
 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.