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NCID-ZINC01686507

 MMsINC code: MMs02319405
Type: Ionized
Formula: C12H14N2O4S-2
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC2(CCCC2)C(=O)[O-])cc1
InChI:   InChI=1/C12H16N2O4S/c13-19(17,18)10-5-3-9(4-6-10)14-12(11(15)16)7-1-2-8-12/h3-6,14H,1-2,7-8H2,(H3,13,15,16,17,18)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -2.64455  SlogP: 0.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133413  Sterimol/B1: 2.48826  Sterimol/B2: 3.61877  Sterimol/B3: 4.67652
  Sterimol/B4: 5.23449  Sterimol/L: 13.994 
 
 Surface and Volume Properties
  Accessible surface: 471.519  Positive charged surface: 230.571  Negative charged surface: 240.948  Volume: 241.375
  Hydrophobic surface: 285.096  Hydrophilic surface: 186.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 5  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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MMs02319404
NCID-ZINC01686507