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PUBCHEM-ZINC06006196

 MMsINC code: MMs03485233
Type: Neutral
Formula: C15H19NO5S
SMILES:   s1c(C)c(CC)c(C(OC(C)C)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C15H19NO5S/c1-5-10-9(4)22-14(13(10)15(20)21-8(2)3)16-11(17)6-7-12(18)19/h6-8H,5H2,1-4H3,(H,16,17)(H,18,19)/b7-6-

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Potential Energy
Epot(MMFF94)=73.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.385 g/mol  logS: -4.07887  SlogP: 2.76339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761472  Sterimol/B1: 2.28724  Sterimol/B2: 3.92821  Sterimol/B3: 4.63935
  Sterimol/B4: 8.69345  Sterimol/L: 14.7452 
 
 Surface and Volume Properties
  Accessible surface: 575.566  Positive charged surface: 342.429  Negative charged surface: 233.137  Volume: 297.5
  Hydrophobic surface: 375.196  Hydrophilic surface: 200.37
 
 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: no related molecules available.