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CHEMBRIDGE-ZINC04904128

 MMsINC code: MMs00810112
Type: Ionized
Formula: C14H16NO5S-
SMILES:   s1c(NC(=O)\C=C\C(=O)[O-])c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C14H17NO5S/c1-4-20-14(19)9-7-10(8(2)3)21-13(9)15-11(16)5-6-12(17)18/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1/b6-5+

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Potential Energy
Epot(MMFF94)=13.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -3.73996  SlogP: 1.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547338  Sterimol/B1: 2.56728  Sterimol/B2: 3.64877  Sterimol/B3: 3.6493
  Sterimol/B4: 10.3028  Sterimol/L: 14.9368 
 
 Surface and Volume Properties
  Accessible surface: 570.427  Positive charged surface: 329.154  Negative charged surface: 241.273  Volume: 282.375
  Hydrophobic surface: 329.622  Hydrophilic surface: 240.805
 
 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:


MMs00810111
CHEMBRIDGE-ZINC04904128