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PUBCHEM-ZINC02767841

 MMsINC code: MMs02920704
Type: Ionized
Formula: C14H16NO5S-
SMILES:   s1c(NC(=O)\C=C\C(=O)[O-])c(cc1CCC)C(OCC)=O
InChI:   InChI=1/C14H17NO5S/c1-3-5-9-8-10(14(19)20-4-2)13(21-9)15-11(16)6-7-12(17)18/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)/p-1/b7-6+

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Potential Energy
Epot(MMFF94)=9.25951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -4.05341  SlogP: 1.12187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296713  Sterimol/B1: 2.42194  Sterimol/B2: 2.45387  Sterimol/B3: 3.21851
  Sterimol/B4: 10.6418  Sterimol/L: 16.5628 
 
 Surface and Volume Properties
  Accessible surface: 577.377  Positive charged surface: 334.61  Negative charged surface: 242.766  Volume: 280.625
  Hydrophobic surface: 346.043  Hydrophilic surface: 231.334
 
 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:


MMs02920703
PUBCHEM-ZINC02767841