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IBS-ZINC03985309

 MMsINC code: MMs01873557
Type: Neutral
Formula: C14H16N2O3S
SMILES:   SCC(NC(=O)CCc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C14H16N2O3S/c17-13(16-12(8-20)14(18)19)6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15,20H,5-6,8H2,(H,16,17)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -2.7486  SlogP: 1.59967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443487  Sterimol/B1: 2.50296  Sterimol/B2: 2.67879  Sterimol/B3: 3.73107
  Sterimol/B4: 6.58431  Sterimol/L: 15.5495 
 
 Surface and Volume Properties
  Accessible surface: 531.849  Positive charged surface: 321.043  Negative charged surface: 206.087  Volume: 266.125
  Hydrophobic surface: 323.305  Hydrophilic surface: 208.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01873558
IBS-ZINC03985309