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PUBCHEM-ZINC06050661

 MMsINC code: MMs03515206
Type: Neutral
Formula: C16H16N4OS
SMILES:   s1cccc1CNc1nc(nn1C(=O)CC)-c1ccccc1
InChI:   InChI=1/C16H16N4OS/c1-2-14(21)20-16(17-11-13-9-6-10-22-13)18-15(19-20)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=63.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -5.13226  SlogP: 3.9353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306509  Sterimol/B1: 2.42828  Sterimol/B2: 3.33648  Sterimol/B3: 3.8763
  Sterimol/B4: 10.2645  Sterimol/L: 16.6831 
 
 Surface and Volume Properties
  Accessible surface: 576.762  Positive charged surface: 330.66  Negative charged surface: 246.102  Volume: 294.625
  Hydrophobic surface: 484.687  Hydrophilic surface: 92.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.