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CHEMBRIDGE-ZINC04903772

 MMsINC code: MMs00810072
Type: Ionized
Formula: C14H16NO5S-
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)/p-1/b7-6+

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Potential Energy
Epot(MMFF94)=15.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -4.01211  SlogP: 1.04019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508943  Sterimol/B1: 2.0954  Sterimol/B2: 4.22923  Sterimol/B3: 5.4712
  Sterimol/B4: 7.08905  Sterimol/L: 15.9007 
 
 Surface and Volume Properties
  Accessible surface: 542.564  Positive charged surface: 301.464  Negative charged surface: 241.1  Volume: 282.625
  Hydrophobic surface: 328.748  Hydrophilic surface: 213.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00810071
CHEMBRIDGE-ZINC04903772