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PUBCHEM-ZINC05978196

 MMsINC code: MMs03473546
Type: Ionized
Formula: C13H25N2O3S-
SMILES:   S(CCC(NC(=O)NC(CCCCC)C)C(=O)[O-])C
InChI:   InChI=1/C13H26N2O3S/c1-4-5-6-7-10(2)14-13(18)15-11(12(16)17)8-9-19-3/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)/p-1/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=-4.12519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.42 g/mol  logS: -3.45612  SlogP: 1.126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435242  Sterimol/B1: 2.95942  Sterimol/B2: 3.43666  Sterimol/B3: 5.43172
  Sterimol/B4: 5.96509  Sterimol/L: 17.2886 
 
 Surface and Volume Properties
  Accessible surface: 586.081  Positive charged surface: 379.358  Negative charged surface: 206.722  Volume: 295.875
  Hydrophobic surface: 374.856  Hydrophilic surface: 211.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03473545
PUBCHEM-ZINC05978196