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ASINEX-ZINC00085776

 MMsINC code: MMs00072317
Type: Neutral
Formula: C12H15NO4S
SMILES:   S1CC(NC1c1cc(OCC)c(O)cc1)C(O)=O
InChI:   InChI=1/C12H15NO4S/c1-2-17-10-5-7(3-4-9(10)14)11-13-8(6-18-11)12(15)16/h3-5,8,11,13-14H,2,6H2,1H3,(H,15,16)/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.15831  SlogP: 1.6746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458874  Sterimol/B1: 2.54971  Sterimol/B2: 3.46944  Sterimol/B3: 3.80708
  Sterimol/B4: 6.32849  Sterimol/L: 15.3334 
 
 Surface and Volume Properties
  Accessible surface: 493.177  Positive charged surface: 312.25  Negative charged surface: 180.927  Volume: 240.25
  Hydrophobic surface: 262.846  Hydrophilic surface: 230.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00072318
ASINEX-ZINC00085776