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ENAMINE-ZINC03326661

 MMsINC code: MMs01373691
Type: Ionized
Formula: C13H18NO4S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])C)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C13H19NO4S/c1-7-6-8(2)10(4)12(9(7)3)19(17,18)14-11(5)13(15)16/h6,11,14H,1-5H3,(H,15,16)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -3.07514  SlogP: 0.33698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225459  Sterimol/B1: 2.33255  Sterimol/B2: 3.65296  Sterimol/B3: 4.82908
  Sterimol/B4: 7.41429  Sterimol/L: 12.364 
 
 Surface and Volume Properties
  Accessible surface: 473.167  Positive charged surface: 250.7  Negative charged surface: 222.467  Volume: 261.25
  Hydrophobic surface: 317.005  Hydrophilic surface: 156.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01373690
ENAMINE-ZINC03326661