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PUBCHEM-ZINC05138235

 MMsINC code: MMs03210233
Type: Ionized
Formula: C8H14NO3S-
SMILES:   SC(CC(=O)NCCC(=O)[O-])(C)C
InChI:   InChI=1/C8H15NO3S/c1-8(2,13)5-6(10)9-4-3-7(11)12/h13H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=5.77906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.27 g/mol  logS: -1.42612  SlogP: -0.6589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0790922  Sterimol/B1: 2.31257  Sterimol/B2: 2.56466  Sterimol/B3: 4.70874
  Sterimol/B4: 4.82589  Sterimol/L: 13.9123 
 
 Surface and Volume Properties
  Accessible surface: 416.426  Positive charged surface: 245.982  Negative charged surface: 170.444  Volume: 190.875
  Hydrophobic surface: 204.788  Hydrophilic surface: 211.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03210232
PUBCHEM-ZINC05138235