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IBS-ZINC00496290

 MMsINC code: MMs01740045
Type: Neutral
Formula: C15H16N4OS2
SMILES:   S(CC(=O)N\N=C\c1ccccc1)c1nc(SC)nc(c1)C
InChI:   InChI=1/C15H16N4OS2/c1-11-8-14(18-15(17-11)21-2)22-10-13(20)19-16-9-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,19,20)/b16-9+

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Potential Energy
Epot(MMFF94)=53.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.452 g/mol  logS: -5.73664  SlogP: 2.74932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468389  Sterimol/B1: 2.37617  Sterimol/B2: 2.51208  Sterimol/B3: 2.64423
  Sterimol/B4: 7.39677  Sterimol/L: 19.8811 
 
 Surface and Volume Properties
  Accessible surface: 606.169  Positive charged surface: 332.756  Negative charged surface: 273.413  Volume: 309.375
  Hydrophobic surface: 411.649  Hydrophilic surface: 194.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.