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IBS-ZINC05382849

 MMsINC code: MMs01944977
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC=C)COc1ccccc1
InChI:   InChI=1/C20H19N3O2S/c1-2-13-23-19(14-25-17-11-7-4-8-12-17)21-22-20(23)26-15-18(24)16-9-5-3-6-10-16/h2-12H,1,13-15H2

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Potential Energy
Epot(MMFF94)=79.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.74611  SlogP: 4.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343781  Sterimol/B1: 2.27638  Sterimol/B2: 3.03085  Sterimol/B3: 3.8422
  Sterimol/B4: 8.68647  Sterimol/L: 20.9081 
 
 Surface and Volume Properties
  Accessible surface: 661.998  Positive charged surface: 352.85  Negative charged surface: 309.148  Volume: 352.375
  Hydrophobic surface: 495.915  Hydrophilic surface: 166.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.