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ENAMINE-ZINC02641076

 MMsINC code: MMs01269094
Type: Ionized
Formula: C11H14NO4S-
SMILES:   S(=O)(=O)(N(C(C)C)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C11H15NO4S/c1-8(2)12(3)17(15,16)10-6-4-5-9(7-10)11(13)14/h4-8H,1-3H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.302 g/mol  logS: -2.18271  SlogP: 0.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186676  Sterimol/B1: 3.79024  Sterimol/B2: 3.7986  Sterimol/B3: 4.30753
  Sterimol/B4: 5.37438  Sterimol/L: 11.8543 
 
 Surface and Volume Properties
  Accessible surface: 433.012  Positive charged surface: 227.564  Negative charged surface: 205.448  Volume: 229.25
  Hydrophobic surface: 252.355  Hydrophilic surface: 180.657
 
 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:


MMs01269093
ENAMINE-ZINC02641076