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APOLLO-ZINC00153609

 MMsINC code: MMs00044061
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1c(C(=O)C)c(nc1Nc1ccccc1)C
InChI:   InChI=1/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=50.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.25515  SlogP: 3.39772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284295  Sterimol/B1: 2.11316  Sterimol/B2: 2.55746  Sterimol/B3: 3.21173
  Sterimol/B4: 6.13256  Sterimol/L: 13.934 
 
 Surface and Volume Properties
  Accessible surface: 440.064  Positive charged surface: 245.083  Negative charged surface: 194.981  Volume: 219.125
  Hydrophobic surface: 376.15  Hydrophilic surface: 63.914
 
 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.