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IFLAB-ZINC05154843

 MMsINC code: MMs02076597
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S(CC(OC)=O)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C13H12N2O3S/c1-18-12(17)8-19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=22.9461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -4.18931  SlogP: 1.4195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00834026  Sterimol/B1: 2.37544  Sterimol/B2: 2.37562  Sterimol/B3: 3.8686
  Sterimol/B4: 7.50776  Sterimol/L: 14.7371 
 
 Surface and Volume Properties
  Accessible surface: 498.06  Positive charged surface: 286.463  Negative charged surface: 211.597  Volume: 247.875
  Hydrophobic surface: 329.87  Hydrophilic surface: 168.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.