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COMGENEX-ZINC06839098

MMsINC code: MMs01216945

Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1c(nnc1SCc1ccc(OC)cc1)NC(=O)CCCCC
InChI:   InChI=1/C16H21N3O2S2/c1-3-4-5-6-14(20)17-15-18-19-16(23-15)22-11-12-7-9-13(21-2)10-8-12/h7-10H,3-6,11H2,1-2H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=48.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -6.72139  SlogP: 4.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208887  Sterimol/B1: 2.53005  Sterimol/B2: 3.24717  Sterimol/B3: 3.97518
  Sterimol/B4: 5.78262  Sterimol/L: 24.0166 
 
 Surface and Volume Properties
  Accessible surface: 654.354  Positive charged surface: 419.735  Negative charged surface: 234.619  Volume: 330.875
  Hydrophobic surface: 485.216  Hydrophilic surface: 169.138
 
 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.