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CHEMDIV-ZINC00258299

 MMsINC code: MMs00846948
Type: Ionized
Formula: C12H14NO5S-
SMILES:   S(=O)(=O)(CC1OCCC1)c1ccc(cc1N)C(=O)[O-]
InChI:   InChI=1/C12H15NO5S/c13-10-6-8(12(14)15)3-4-11(10)19(16,17)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,13H2,(H,14,15)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -2.17132  SlogP: -0.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103175  Sterimol/B1: 2.4659  Sterimol/B2: 3.67116  Sterimol/B3: 4.22048
  Sterimol/B4: 5.90835  Sterimol/L: 14.3291 
 
 Surface and Volume Properties
  Accessible surface: 476.609  Positive charged surface: 270.104  Negative charged surface: 206.504  Volume: 241.125
  Hydrophobic surface: 280.728  Hydrophilic surface: 195.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00846947
CHEMDIV-ZINC00258299