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ASINEX-ZINC00146774

 MMsINC code: MMs00082468
Type: Neutral
Formula: C12H15NO4S
SMILES:   S1CC(NC1c1cc(OC)ccc1OC)C(O)=O
InChI:   InChI=1/C12H15NO4S/c1-16-7-3-4-10(17-2)8(5-7)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.24343  SlogP: 1.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495907  Sterimol/B1: 2.54396  Sterimol/B2: 3.00695  Sterimol/B3: 3.46742
  Sterimol/B4: 8.75924  Sterimol/L: 13.5582 
 
 Surface and Volume Properties
  Accessible surface: 484.503  Positive charged surface: 347.103  Negative charged surface: 137.4  Volume: 239
  Hydrophobic surface: 336.654  Hydrophilic surface: 147.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00082469
ASINEX-ZINC00146774