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PUBCHEM-ZINC06856980

 MMsINC code: MMs03877258
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-/m0/s1

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Potential Energy
Epot(MMFF94)=94.3217 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: 0.068335  Sterimol/B1: 2.17386  Sterimol/B2: 2.51713  Sterimol/B3: 4.32559
  Sterimol/B4: 8.84909  Sterimol/L: 14.7789 
 
 Surface and Volume Properties
  Accessible surface: 567.248  Positive charged surface: 422.388  Negative charged surface: 144.861  Volume: 293.75
  Hydrophobic surface: 416.666  Hydrophilic surface: 150.582
 
 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


MMs03877259
PUBCHEM-ZINC06856980