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CHEMBRIDGE-ZINC01132660

 MMsINC code: MMs00667602
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1c(nnc1NC(=O)Cc1ccccc1)COc1ccccc1CC=C
InChI:   InChI=1/C20H19N3O2S/c1-2-8-16-11-6-7-12-17(16)25-14-19-22-23-20(26-19)21-18(24)13-15-9-4-3-5-10-15/h2-7,9-12H,1,8,13-14H2,(H,21,23,24)

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Potential Energy
Epot(MMFF94)=88.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -6.16281  SlogP: 4.29314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439477  Sterimol/B1: 2.097  Sterimol/B2: 3.28706  Sterimol/B3: 4.62277
  Sterimol/B4: 8.17724  Sterimol/L: 19.9493 
 
 Surface and Volume Properties
  Accessible surface: 669.931  Positive charged surface: 374.54  Negative charged surface: 295.39  Volume: 350.625
  Hydrophobic surface: 523.147  Hydrophilic surface: 146.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.