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PUBCHEM-ZINC03156398

 MMsINC code: MMs03002546
Type: Neutral
Formula: C12H15NO5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C12H15NO5S/c1-6-7(2)19-11(10(6)12(17)18-3)13-8(14)4-5-9(15)16/h4-5H2,1-3H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=42.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -2.16725  SlogP: 1.95484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268942  Sterimol/B1: 3.04537  Sterimol/B2: 3.06306  Sterimol/B3: 5.22664
  Sterimol/B4: 6.21047  Sterimol/L: 15.2939 
 
 Surface and Volume Properties
  Accessible surface: 517.374  Positive charged surface: 325.035  Negative charged surface: 192.339  Volume: 251.625
  Hydrophobic surface: 349.524  Hydrophilic surface: 167.85
 
 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


MMs03002547
PUBCHEM-ZINC03156398