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COMGENEX-ZINC00961698

 MMsINC code: MMs01128097
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccc(SC)cc1)C(OC)=O
InChI:   InChI=1/C17H21N3O3S2/c1-11(2)20(9-15-19-14(10-25-15)16(21)23-3)17(22)18-12-5-7-13(24-4)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=76.9942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -4.00202  SlogP: 4.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646883  Sterimol/B1: 2.18092  Sterimol/B2: 3.88809  Sterimol/B3: 5.0965
  Sterimol/B4: 9.60378  Sterimol/L: 15.3341 
 
 Surface and Volume Properties
  Accessible surface: 634.746  Positive charged surface: 380.92  Negative charged surface: 253.826  Volume: 346.875
  Hydrophobic surface: 478.581  Hydrophilic surface: 156.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.