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CHEMBLOCK-ZINC00031482

 MMsINC code: MMs00485661
Type: Neutral
Formula: C12H14N4OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C)c1nncn1C
InChI:   InChI=1/C12H14N4OS/c1-9-3-5-10(6-4-9)14-11(17)7-18-12-15-13-8-16(12)2/h3-6,8H,7H2,1-2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=51.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -3.97088  SlogP: 2.21352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152338  Sterimol/B1: 2.70533  Sterimol/B2: 2.9336  Sterimol/B3: 2.94525
  Sterimol/B4: 4.79084  Sterimol/L: 17.1496 
 
 Surface and Volume Properties
  Accessible surface: 506.4  Positive charged surface: 329.135  Negative charged surface: 177.265  Volume: 247.25
  Hydrophobic surface: 383.022  Hydrophilic surface: 123.378
 
 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.