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PUBCHEM-ZINC04521267

 MMsINC code: MMs03127735
Type: Ionized
Formula: C8H14NO4S-
SMILES:   SCC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C8H15NO4S/c1-8(2,3)13-7(12)9-5(4-14)6(10)11/h5,14H,4H2,1-3H3,(H,9,12)(H,10,11)/p-1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.269 g/mol  logS: -2.06631  SlogP: -0.4406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129177  Sterimol/B1: 2.01551  Sterimol/B2: 4.18138  Sterimol/B3: 4.70987
  Sterimol/B4: 4.7329  Sterimol/L: 12.2497 
 
 Surface and Volume Properties
  Accessible surface: 423.099  Positive charged surface: 237.534  Negative charged surface: 185.565  Volume: 200
  Hydrophobic surface: 198.943  Hydrophilic surface: 224.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03127734
PUBCHEM-ZINC04521267