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ENAMINE-ZINC00289831

 MMsINC code: MMs01228131
Type: Ionized
Formula: C16H16NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H17NO4S/c1-10-8-11(2)15(12(3)9-10)22(20,21)17-14-7-5-4-6-13(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -4.07143  SlogP: 1.77616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299778  Sterimol/B1: 2.39589  Sterimol/B2: 4.53848  Sterimol/B3: 5.25787
  Sterimol/B4: 6.53717  Sterimol/L: 12.9112 
 
 Surface and Volume Properties
  Accessible surface: 497.266  Positive charged surface: 254.288  Negative charged surface: 242.978  Volume: 289.5
  Hydrophobic surface: 380.361  Hydrophilic surface: 116.905
 
 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:


MMs01228130
ENAMINE-ZINC00289831