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CHEMBRIDGE-ZINC04695148

 MMsINC code: MMs00777472
Type: Ionized
Formula: C13H10NO4S-
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)[O-])\C(=O)N(CC)C1=O
InChI:   InChI=1/C13H11NO4S/c1-2-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17/h3-7H,2H2,1H3,(H,16,17)/p-1/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.54173  SlogP: 1.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434237  Sterimol/B1: 2.68365  Sterimol/B2: 2.77276  Sterimol/B3: 3.35948
  Sterimol/B4: 6.39783  Sterimol/L: 14.467 
 
 Surface and Volume Properties
  Accessible surface: 473.567  Positive charged surface: 224.214  Negative charged surface: 249.354  Volume: 239.875
  Hydrophobic surface: 250.32  Hydrophilic surface: 223.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00777471
CHEMBRIDGE-ZINC04695148