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CHEMBLOCK-ZINC01423268

 MMsINC code: MMs00519567
Type: Ionized
Formula: C12H12NO5S-
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C12H13NO5S/c1-8-2-4-9(5-3-8)19(17,18)13-10(12(15)16)6-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,15,16)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -2.66681  SlogP: -0.57538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175263  Sterimol/B1: 2.78322  Sterimol/B2: 4.29942  Sterimol/B3: 4.87839
  Sterimol/B4: 5.63014  Sterimol/L: 12.5314 
 
 Surface and Volume Properties
  Accessible surface: 451.638  Positive charged surface: 220.32  Negative charged surface: 231.318  Volume: 237.5
  Hydrophobic surface: 288.995  Hydrophilic surface: 162.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00519566
CHEMBLOCK-ZINC01423268