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ASINEX-ZINC00329140

 MMsINC code: MMs00119386
Type: Neutral
Formula: C12H18N4OS
SMILES:   s1cc(nc1N)CC(=O)NN=C1CCCCCC1
InChI:   InChI=1/C12H18N4OS/c13-12-14-10(8-18-12)7-11(17)16-15-9-5-3-1-2-4-6-9/h8H,1-7H2,(H2,13,14)(H,16,17)

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Potential Energy
Epot(MMFF94)=61.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.369 g/mol  logS: -2.82235  SlogP: 2.09417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458887  Sterimol/B1: 2.30236  Sterimol/B2: 2.42493  Sterimol/B3: 4.32486
  Sterimol/B4: 5.49598  Sterimol/L: 16.0218 
 
 Surface and Volume Properties
  Accessible surface: 506.505  Positive charged surface: 338.608  Negative charged surface: 167.897  Volume: 251.75
  Hydrophobic surface: 361.339  Hydrophilic surface: 145.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.