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ASINEX-ZINC00356321

 MMsINC code: MMs00123581
Type: Ionized
Formula: C8H10NO5S-
SMILES:   S(=O)([O-])(=[NH])c1oc(cc1)C(OC(C)C)=O
InChI:   InChI=1/C8H10NO5S/c1-5(2)13-8(10)6-3-4-7(14-6)15(9,11)12/h3-5H,1-2H3,(H-,9,11,12)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -2.73486  SlogP: 0.8164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087883  Sterimol/B1: 2.48323  Sterimol/B2: 3.03258  Sterimol/B3: 4.2378
  Sterimol/B4: 5.93009  Sterimol/L: 12.7063 
 
 Surface and Volume Properties
  Accessible surface: 432.042  Positive charged surface: 214.333  Negative charged surface: 217.708  Volume: 189.625
  Hydrophobic surface: 240.687  Hydrophilic surface: 191.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs00123580
ASINEX-ZINC00356321