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CHEMBRIDGE-ZINC04903772

 MMsINC code: MMs00810071
Type: Neutral
Formula: C14H17NO5S
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C14H17NO5S/c1-4-9-8(3)21-13(12(9)14(19)20-5-2)15-10(16)6-7-11(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)(H,17,18)/b7-6+

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Potential Energy
Epot(MMFF94)=40.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.75166  SlogP: 2.37489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627794  Sterimol/B1: 2.20923  Sterimol/B2: 4.83045  Sterimol/B3: 4.86452
  Sterimol/B4: 8.00715  Sterimol/L: 16.1913 
 
 Surface and Volume Properties
  Accessible surface: 569.391  Positive charged surface: 332.121  Negative charged surface: 237.27  Volume: 280.625
  Hydrophobic surface: 354.272  Hydrophilic surface: 215.119
 
 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


MMs00810072
CHEMBRIDGE-ZINC04903772