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PUBCHEM-ZINC03160947

 MMsINC code: MMs03003387
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1c(cnc1NC(=O)Cc1ccccc1)C
InChI:   InChI=1/C12H12N2OS/c1-9-8-13-12(16-9)14-11(15)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=43.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.2011  SlogP: 2.63269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662111  Sterimol/B1: 3.14121  Sterimol/B2: 3.61563  Sterimol/B3: 3.61962
  Sterimol/B4: 4.21774  Sterimol/L: 15.0661 
 
 Surface and Volume Properties
  Accessible surface: 459.994  Positive charged surface: 279.626  Negative charged surface: 180.367  Volume: 221.625
  Hydrophobic surface: 397.055  Hydrophilic surface: 62.939
 
 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.