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CHEMDIV-ZINC00186524

 MMsINC code: MMs00836772
Type: Ionized
Formula: C12H16NO4S-
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-3-9(2)11(12(14)15)13-18(16,17)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3,(H,14,15)/p-1/t9-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -2.72512  SlogP: 0.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135837  Sterimol/B1: 2.63286  Sterimol/B2: 4.23004  Sterimol/B3: 4.96643
  Sterimol/B4: 5.37232  Sterimol/L: 13.3581 
 
 Surface and Volume Properties
  Accessible surface: 462.539  Positive charged surface: 242.108  Negative charged surface: 220.432  Volume: 245
  Hydrophobic surface: 299.462  Hydrophilic surface: 163.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs00836771
CHEMDIV-ZINC00186524