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BACHEM-ZINC02575121

 MMsINC code: MMs00484499
Type: Ionized
Formula: C11H24N3O2S+
SMILES:   S(CCC(NC(=O)C([NH3+])CC(C)C)C(=O)N)C
InChI:   InChI=1/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/p+1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=36.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.398 g/mol  logS: -2.46171  SlogP: -0.6338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154984  Sterimol/B1: 2.42608  Sterimol/B2: 4.76162  Sterimol/B3: 5.46299
  Sterimol/B4: 5.85331  Sterimol/L: 14.4361 
 
 Surface and Volume Properties
  Accessible surface: 530.564  Positive charged surface: 360.783  Negative charged surface: 169.781  Volume: 266.625
  Hydrophobic surface: 277.829  Hydrophilic surface: 252.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00484498
BACHEM-ZINC02575121