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COMGENEX-ZINC04807769

 MMsINC code: MMs01163687
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CC(C)C)C(=O)NC(C)C
InChI:   InChI=1/C16H27N3O2S/c1-10(2)7-15(20)19(12(5)6)8-14-18-13(9-22-14)16(21)17-11(3)4/h9-12H,7-8H2,1-6H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=46.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -2.97393  SlogP: 3.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107326  Sterimol/B1: 3.77088  Sterimol/B2: 4.81948  Sterimol/B3: 4.84482
  Sterimol/B4: 5.73235  Sterimol/L: 16.5984 
 
 Surface and Volume Properties
  Accessible surface: 602.762  Positive charged surface: 399.546  Negative charged surface: 203.216  Volume: 327.375
  Hydrophobic surface: 433.143  Hydrophilic surface: 169.619
 
 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.