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COMGENEX-ZINC06740538

 MMsINC code: MMs01199378
Type: Neutral
Formula: C17H21N3O2S2
SMILES:   s1c(nnc1SCc1cc(OC)ccc1)NC(=O)C1CCCCC1
InChI:   InChI=1/C17H21N3O2S2/c1-22-14-9-5-6-12(10-14)11-23-17-20-19-16(24-17)18-15(21)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=55.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.506 g/mol  logS: -6.82112  SlogP: 4.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248192  Sterimol/B1: 2.45313  Sterimol/B2: 2.89266  Sterimol/B3: 4.89256
  Sterimol/B4: 5.7745  Sterimol/L: 21.4405 
 
 Surface and Volume Properties
  Accessible surface: 642.683  Positive charged surface: 405.008  Negative charged surface: 237.675  Volume: 335.875
  Hydrophobic surface: 504.963  Hydrophilic surface: 137.72
 
 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.