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PUBCHEM-ZINC05509184

 MMsINC code: MMs03291205
Type: Neutral
Formula: C13H15N3OS
SMILES:   S1C(CCC)C(=O)N=C1N\N=C\c1ccccc1
InChI:   InChI=1/C13H15N3OS/c1-2-6-11-12(17)15-13(18-11)16-14-9-10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3,(H,15,16,17)/b14-9+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=47.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -4.49321  SlogP: 2.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261811  Sterimol/B1: 2.43223  Sterimol/B2: 3.51203  Sterimol/B3: 4.46913
  Sterimol/B4: 4.57689  Sterimol/L: 17.5321 
 
 Surface and Volume Properties
  Accessible surface: 519.896  Positive charged surface: 308.524  Negative charged surface: 211.373  Volume: 251.125
  Hydrophobic surface: 341.724  Hydrophilic surface: 178.172
 
 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.