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NCID-ZINC01581866

 MMsINC code: MMs02239099
Type: Neutral
Formula: C14H17NO3S
SMILES:   S(C1CCN(C(=O)C)C1C(OC)=O)c1ccccc1
InChI:   InChI=1/C14H17NO3S/c1-10(16)15-9-8-12(13(15)14(17)18-2)19-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -3.239  SlogP: 1.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971561  Sterimol/B1: 2.35202  Sterimol/B2: 3.69983  Sterimol/B3: 3.87671
  Sterimol/B4: 8.4843  Sterimol/L: 14.4933 
 
 Surface and Volume Properties
  Accessible surface: 507.484  Positive charged surface: 322.453  Negative charged surface: 185.031  Volume: 263.875
  Hydrophobic surface: 422.998  Hydrophilic surface: 84.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.