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PUBCHEM-ZINC06856988

 MMsINC code: MMs03877270
Type: Neutral
Formula: C13H25N3O3S
SMILES:   S(CCC(NC(=O)C)C(=O)N1CCN(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)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=92.5928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.427 g/mol  logS: -0.87489  SlogP: -0.6193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749381  Sterimol/B1: 2.26496  Sterimol/B2: 3.26966  Sterimol/B3: 3.58045
  Sterimol/B4: 8.96276  Sterimol/L: 14.4665 
 
 Surface and Volume Properties
  Accessible surface: 560.141  Positive charged surface: 417.129  Negative charged surface: 143.012  Volume: 297.375
  Hydrophobic surface: 409.158  Hydrophilic surface: 150.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03877271
PUBCHEM-ZINC06856988