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PUBCHEM-ZINC06856988

 MMsINC code: MMs03877271
Type: Ionized
Formula: C13H26N3O3S+
SMILES:   S(CCC(NC(=O)C)C(=O)N1CC[NH+](CC1)CCO)C
InChI:   InChI=1/C13H25N3O3S/c1-11(18)14-12(3-10-20-2)13(19)16-6-4-15(5-7-16)8-9-17/h12,17H,3-10H2,1-2H3,(H,14,18)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.435 g/mol  logS: -0.8505  SlogP: -2.0364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709447  Sterimol/B1: 2.21202  Sterimol/B2: 3.36182  Sterimol/B3: 3.5059
  Sterimol/B4: 8.99817  Sterimol/L: 15.0849 
 
 Surface and Volume Properties
  Accessible surface: 577.1  Positive charged surface: 428.436  Negative charged surface: 148.664  Volume: 303.125
  Hydrophobic surface: 401.027  Hydrophilic surface: 176.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03877270
PUBCHEM-ZINC06856988