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AURORAFEINCHEMIE-ZINC02396027

 MMsINC code: MMs00453045
Type: Ionized
Formula: C16H27N2O5S-
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCC(CC1)C(=O)[O-])C
InChI:   InChI=1/C16H28N2O5S/c1-16(2,3)23-15(22)17-12(7-10-24-4)13(19)18-8-5-11(6-9-18)14(20)21/h11-12H,5-10H2,1-4H3,(H,17,22)(H,20,21)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=24.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.467 g/mol  logS: -2.64694  SlogP: 0.6213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075407  Sterimol/B1: 2.24852  Sterimol/B2: 2.60508  Sterimol/B3: 5.098
  Sterimol/B4: 9.55058  Sterimol/L: 17.0217 
 
 Surface and Volume Properties
  Accessible surface: 636.788  Positive charged surface: 411.768  Negative charged surface: 225.02  Volume: 345
  Hydrophobic surface: 401.36  Hydrophilic surface: 235.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00453044
AURORAFEINCHEMIE-ZINC02396027