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PUBCHEM-ZINC05833065

 MMsINC code: MMs03406530
Type: Neutral
Formula: C12H21NO3S
SMILES:   SC(C(O)C(=O)CCCCC\C=C\C)C(=O)N
InChI:   InChI=1/C12H21NO3S/c1-2-3-4-5-6-7-8-9(14)10(15)11(17)12(13)16/h2-3,10-11,15,17H,4-8H2,1H3,(H2,13,16)/b3-2+/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=41.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.37 g/mol  logS: -3.7494  SlogP: 1.2267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354257  Sterimol/B1: 3.32923  Sterimol/B2: 3.54833  Sterimol/B3: 3.97925
  Sterimol/B4: 3.9857  Sterimol/L: 18.1187 
 
 Surface and Volume Properties
  Accessible surface: 528.279  Positive charged surface: 346.697  Negative charged surface: 181.582  Volume: 258.25
  Hydrophobic surface: 306.452  Hydrophilic surface: 221.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.