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IFLAB-ZINC04036420

 MMsINC code: MMs02009348
Type: Neutral
Formula: C12H12N2O3S
SMILES:   S1\C(=C/c2cc(OC)ccc2OC)\C(=O)NC1=N
InChI:   InChI=1/C12H12N2O3S/c1-16-8-3-4-9(17-2)7(5-8)6-10-11(15)14-12(13)18-10/h3-6H,1-2H3,(H2,13,14,15)/b10-6-

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Potential Energy
Epot(MMFF94)=70.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -3.39218  SlogP: 1.84247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258056  Sterimol/B1: 2.34697  Sterimol/B2: 2.56244  Sterimol/B3: 2.87788
  Sterimol/B4: 9.33375  Sterimol/L: 12.0191 
 
 Surface and Volume Properties
  Accessible surface: 468.411  Positive charged surface: 315.141  Negative charged surface: 153.27  Volume: 233.375
  Hydrophobic surface: 278.281  Hydrophilic surface: 190.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.