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ASINEX-ZINC00138421

 MMsINC code: MMs00081314
Type: Neutral
Formula: C12H15NO2S
SMILES:   S1CC(NC1c1ccc(cc1)CC)C(O)=O
InChI:   InChI=1/C12H15NO2S/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15/h3-6,10-11,13H,2,7H2,1H3,(H,14,15)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -3.13181  SlogP: 2.13267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653321  Sterimol/B1: 2.84332  Sterimol/B2: 3.32551  Sterimol/B3: 3.84816
  Sterimol/B4: 4.63981  Sterimol/L: 14.952 
 
 Surface and Volume Properties
  Accessible surface: 457.553  Positive charged surface: 282.688  Negative charged surface: 174.865  Volume: 227.625
  Hydrophobic surface: 286.482  Hydrophilic surface: 171.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00081315
ASINEX-ZINC00138421