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CHEMBRIDGE-ZINC00075342

 MMsINC code: MMs00586301
Type: Neutral
Formula: C13H11N3OS
SMILES:   S(C)C=1NC(=O)C(C#N)=C(N=1)c1ccc(cc1)C
InChI:   InChI=1/C13H11N3OS/c1-8-3-5-9(6-4-8)11-10(7-14)12(17)16-13(15-11)18-2/h3-6H,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=19.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.317 g/mol  logS: -4.64202  SlogP: 2.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555695  Sterimol/B1: 2.82849  Sterimol/B2: 2.95079  Sterimol/B3: 4.58713
  Sterimol/B4: 6.42544  Sterimol/L: 13.1999 
 
 Surface and Volume Properties
  Accessible surface: 468.16  Positive charged surface: 244.845  Negative charged surface: 223.315  Volume: 236.625
  Hydrophobic surface: 280.96  Hydrophilic surface: 187.2
 
 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.