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IFLAB-ZINC04087162

 MMsINC code: MMs02014972
Type: Ionized
Formula: C13H20N3O2S+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(=O)N)c1NC(=O)C
InChI:   InChI=1/C13H19N3O2S/c1-7(2)16-5-4-9-10(6-16)19-13(15-8(3)17)11(9)12(14)18/h7H,4-6H2,1-3H3,(H2,14,18)(H,15,17)/p+1

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Potential Energy
Epot(MMFF94)=28.6426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.388 g/mol  logS: -2.64973  SlogP: 0.42117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580961  Sterimol/B1: 2.50932  Sterimol/B2: 3.18449  Sterimol/B3: 4.41513
  Sterimol/B4: 6.20651  Sterimol/L: 14.7482 
 
 Surface and Volume Properties
  Accessible surface: 504.241  Positive charged surface: 340.407  Negative charged surface: 163.835  Volume: 270.125
  Hydrophobic surface: 318.404  Hydrophilic surface: 185.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02014971
IFLAB-ZINC04087162