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IFLAB-ZINC02458514

 MMsINC code: MMs01991381
Type: Neutral
Formula: C10H8N2O2S
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N=C1N
InChI:   InChI=1/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-2-1-3-7(13)4-6/h1-5,13H,(H2,11,12,14)/b8-5+

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Potential Energy
Epot(MMFF94)=40.9999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -2.92947  SlogP: 1.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424979  Sterimol/B1: 2.34165  Sterimol/B2: 2.54985  Sterimol/B3: 3.3797
  Sterimol/B4: 5.30316  Sterimol/L: 13.4017 
 
 Surface and Volume Properties
  Accessible surface: 402.245  Positive charged surface: 221.354  Negative charged surface: 180.891  Volume: 189.75
  Hydrophobic surface: 173.851  Hydrophilic surface: 228.394
 
 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.