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ASINEX-ZINC03998696

 MMsINC code: MMs00295357
Type: Neutral
Formula: C14H14N4S2
SMILES:   s1c(-c2nc(sc2)Nc2ccc(N)cc2)c(nc1C)C
InChI:   InChI=1/C14H14N4S2/c1-8-13(20-9(2)16-8)12-7-19-14(18-12)17-11-5-3-10(15)4-6-11/h3-7H,15H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=72.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.426 g/mol  logS: -3.73674  SlogP: 4.20924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155201  Sterimol/B1: 2.32758  Sterimol/B2: 2.55315  Sterimol/B3: 3.13574
  Sterimol/B4: 6.2276  Sterimol/L: 17.8425 
 
 Surface and Volume Properties
  Accessible surface: 523.607  Positive charged surface: 309.734  Negative charged surface: 213.874  Volume: 273.5
  Hydrophobic surface: 410.204  Hydrophilic surface: 113.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.