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IFLAB-ZINC04031706

 MMsINC code: MMs02007587
Type: Neutral
Formula: C14H11N3O2S
SMILES:   S1\C(\NC(=O)C1c1ccccc1)=N\N=C\c1occc1
InChI:   InChI=1/C14H11N3O2S/c18-13-12(10-5-2-1-3-6-10)20-14(16-13)17-15-9-11-7-4-8-19-11/h1-9,12H,(H,16,17,18)/b15-9+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.8874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -4.96848  SlogP: 2.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062319  Sterimol/B1: 2.54563  Sterimol/B2: 3.19629  Sterimol/B3: 4.41269
  Sterimol/B4: 6.45931  Sterimol/L: 16.4085 
 
 Surface and Volume Properties
  Accessible surface: 524.597  Positive charged surface: 264.691  Negative charged surface: 259.907  Volume: 256.875
  Hydrophobic surface: 360.717  Hydrophilic surface: 163.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.