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IFLAB-ZINC04078630

 MMsINC code: MMs02013804
Type: Neutral
Formula: C13H12N2O2S2
SMILES:   s1c(C(=O)C)c(nc1NC(=O)\C=C\c1sccc1)C
InChI:   InChI=1/C13H12N2O2S2/c1-8-12(9(2)16)19-13(14-8)15-11(17)6-5-10-4-3-7-18-10/h3-7H,1-2H3,(H,14,15,17)/b6-5+

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Potential Energy
Epot(MMFF94)=43.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.383 g/mol  logS: -3.91731  SlogP: 3.36752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00476832  Sterimol/B1: 2.16892  Sterimol/B2: 2.37591  Sterimol/B3: 2.51216
  Sterimol/B4: 6.20302  Sterimol/L: 17.3897 
 
 Surface and Volume Properties
  Accessible surface: 519.154  Positive charged surface: 247.237  Negative charged surface: 271.917  Volume: 257.375
  Hydrophobic surface: 422.393  Hydrophilic surface: 96.761
 
 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.