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COMGENEX-ZINC05073915

 MMsINC code: MMs01172886
Type: Neutral
Formula: C16H26ClN3O2S
SMILES:   ClCC(C(=O)N(Cc1scc(n1)C(=O)NC(C)C)C(C)C)(C)C
InChI:   InChI=1/C16H26ClN3O2S/c1-10(2)18-14(21)12-8-23-13(19-12)7-20(11(3)4)15(22)16(5,6)9-17/h8,10-11H,7,9H2,1-6H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=110.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.922 g/mol  logS: -2.7851  SlogP: 3.5497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151561  Sterimol/B1: 2.21644  Sterimol/B2: 5.16171  Sterimol/B3: 5.42911
  Sterimol/B4: 6.80307  Sterimol/L: 14.4126 
 
 Surface and Volume Properties
  Accessible surface: 578.83  Positive charged surface: 338.162  Negative charged surface: 240.668  Volume: 339.75
  Hydrophobic surface: 377.584  Hydrophilic surface: 201.246
 
 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.