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NCID-ZINC02035423

 MMsINC code: MMs02378825
Type: Neutral
Formula: C12H14N2OS
SMILES:   S1C(Cc2ccccc2)(CC)C(=O)N=C1N
InChI:   InChI=1/C12H14N2OS/c1-2-12(10(15)14-11(13)16-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,15)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=30.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -3.90621  SlogP: 1.96597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212509  Sterimol/B1: 3.80905  Sterimol/B2: 3.86746  Sterimol/B3: 3.87819
  Sterimol/B4: 5.35587  Sterimol/L: 12.345 
 
 Surface and Volume Properties
  Accessible surface: 419.021  Positive charged surface: 247.929  Negative charged surface: 171.092  Volume: 221.75
  Hydrophobic surface: 270.619  Hydrophilic surface: 148.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.