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CHEMSTAR-ZINC00253242

 MMsINC code: MMs01074090
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1cc(nc1NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C12H12N2OS/c1-8-3-5-10(6-4-8)11(15)14-12-13-9(2)7-16-12/h3-7H,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=46.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.61355  SlogP: 3.01224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682123  Sterimol/B1: 2.18213  Sterimol/B2: 2.51228  Sterimol/B3: 3.14347
  Sterimol/B4: 4.58669  Sterimol/L: 15.6506 
 
 Surface and Volume Properties
  Accessible surface: 455.145  Positive charged surface: 246.212  Negative charged surface: 208.933  Volume: 219.875
  Hydrophobic surface: 386.241  Hydrophilic surface: 68.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.