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CHEMDIV-ZINC00259861

 MMsINC code: MMs00847207
Type: Ionized
Formula: C14H27N2O4S-
SMILES:   S(=O)(=O)(N(CC(C)C)CC(C)C)N1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C14H28N2O4S/c1-11(2)9-16(10-12(3)4)21(19,20)15-7-5-13(6-8-15)14(17)18/h11-13H,5-10H2,1-4H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.446 g/mol  logS: -1.2741  SlogP: 0.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187248  Sterimol/B1: 2.24924  Sterimol/B2: 2.41705  Sterimol/B3: 6.27309
  Sterimol/B4: 8.12165  Sterimol/L: 13.8628 
 
 Surface and Volume Properties
  Accessible surface: 546.248  Positive charged surface: 362.035  Negative charged surface: 184.212  Volume: 312.25
  Hydrophobic surface: 348.793  Hydrophilic surface: 197.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00847206
CHEMDIV-ZINC00259861