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PUBCHEM-ZINC05114143

 MMsINC code: MMs03202245
Type: Tautomer
Formula: C8H13NO3S
SMILES:   S(\C(\O)=C\C(=O)C)CCNC(=O)C
InChI:   InChI=1/C8H13NO3S/c1-6(10)5-8(12)13-4-3-9-7(2)11/h5,12H,3-4H2,1-2H3,(H,9,11)/b8-5+

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Potential Energy
Epot(MMFF94)=23.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.33692  SlogP: 0.8441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.014945  Sterimol/B1: 2.37572  Sterimol/B2: 2.51206  Sterimol/B3: 3.33866
  Sterimol/B4: 3.42393  Sterimol/L: 15.5959 
 
 Surface and Volume Properties
  Accessible surface: 433.15  Positive charged surface: 258.411  Negative charged surface: 174.739  Volume: 190.125
  Hydrophobic surface: 275.371  Hydrophilic surface: 157.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs03202244
PUBCHEM-ZINC05114143