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IFLAB-ZINC01508143

 MMsINC code: MMs01984865
Type: Neutral
Formula: C18H12N2O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3sccc3)ccc1O)cccc2
InChI:   InChI=1/C18H12N2O2S2/c21-14-8-7-11(19-17(22)16-6-3-9-23-16)10-12(14)18-20-13-4-1-2-5-15(13)24-18/h1-10,21H,(H,19,22)

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Potential Energy
Epot(MMFF94)=80.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -6.17036  SlogP: 4.9827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0089926  Sterimol/B1: 2.66982  Sterimol/B2: 3.01944  Sterimol/B3: 3.93795
  Sterimol/B4: 7.1618  Sterimol/L: 18.2485 
 
 Surface and Volume Properties
  Accessible surface: 577.951  Positive charged surface: 280.09  Negative charged surface: 297.861  Volume: 311.125
  Hydrophobic surface: 480.319  Hydrophilic surface: 97.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.