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ASINEX-ZINC04943321

 MMsINC code: MMs00407871
Type: Neutral
Formula: C11H13N3S2
SMILES:   s1c(nnc1SCCCc1ccccc1)N
InChI:   InChI=1/C11H13N3S2/c12-10-13-14-11(16-10)15-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,13)

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Potential Energy
Epot(MMFF94)=22.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -4.69825  SlogP: 2.84517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310934  Sterimol/B1: 3.33696  Sterimol/B2: 3.37344  Sterimol/B3: 3.61741
  Sterimol/B4: 3.61911  Sterimol/L: 17.4269 
 
 Surface and Volume Properties
  Accessible surface: 489.864  Positive charged surface: 260.926  Negative charged surface: 228.938  Volume: 233.25
  Hydrophobic surface: 321.475  Hydrophilic surface: 168.389
 
 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.