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COMGENEX-ZINC04796391

 MMsINC code: MMs01161943
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CCCC)CC)CCC(C)C)C
InChI:   InChI=1/C19H33N3O2S/c1-6-8-9-16(7-2)18(24)22(11-10-14(3)4)12-17(23)21-19-20-15(5)13-25-19/h13-14,16H,6-12H2,1-5H3,(H,20,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=74.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -5.46951  SlogP: 4.48112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100434  Sterimol/B1: 2.41194  Sterimol/B2: 3.45752  Sterimol/B3: 4.19541
  Sterimol/B4: 12.9748  Sterimol/L: 16.2935 
 
 Surface and Volume Properties
  Accessible surface: 689.814  Positive charged surface: 461.941  Negative charged surface: 227.873  Volume: 378.125
  Hydrophobic surface: 526.117  Hydrophilic surface: 163.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.