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PUBCHEM-ZINC05377812

 MMsINC code: MMs03250992
Type: Neutral
Formula: C10H12N2S
SMILES:   S\C(=N/N=C(C)C)\c1ccccc1
InChI:   InChI=1/C10H12N2S/c1-8(2)11-12-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=65.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -3.38174  SlogP: 2.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126639  Sterimol/B1: 2.36481  Sterimol/B2: 2.42671  Sterimol/B3: 2.73647
  Sterimol/B4: 6.34607  Sterimol/L: 13.2797 
 
 Surface and Volume Properties
  Accessible surface: 418.693  Positive charged surface: 223.961  Negative charged surface: 194.732  Volume: 196.25
  Hydrophobic surface: 337.898  Hydrophilic surface: 80.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.