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PUBCHEM-ZINC05905683

 MMsINC code: MMs03438284
Type: Neutral
Formula: C13H17NO5S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CSCC(O)=O
InChI:   InChI=1/C13H17NO5S2/c1-4-19-13(18)11-7(2)8(3)21-12(11)14-9(15)5-20-6-10(16)17/h4-6H2,1-3H3,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=76.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.413 g/mol  logS: -3.7225  SlogP: 2.29794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333884  Sterimol/B1: 2.0897  Sterimol/B2: 2.49175  Sterimol/B3: 4.62047
  Sterimol/B4: 10.3698  Sterimol/L: 16.7342 
 
 Surface and Volume Properties
  Accessible surface: 589.45  Positive charged surface: 354.419  Negative charged surface: 235.031  Volume: 287.5
  Hydrophobic surface: 366.815  Hydrophilic surface: 222.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03438285
PUBCHEM-ZINC05905683