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ASINEX-ZINC04886077

 MMsINC code: MMs00394210
Type: Neutral
Formula: C14H12N4OS3
SMILES:   s1cccc1-c1nsc2c1ncnc2SCC(=O)NCC=C
InChI:   InChI=1/C14H12N4OS3/c1-2-5-15-10(19)7-21-14-13-12(16-8-17-14)11(18-22-13)9-4-3-6-20-9/h2-4,6,8H,1,5,7H2,(H,15,19)

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Potential Energy
Epot(MMFF94)=38.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.475 g/mol  logS: -4.82386  SlogP: 3.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010526  Sterimol/B1: 2.51946  Sterimol/B2: 3.22462  Sterimol/B3: 3.69423
  Sterimol/B4: 5.31547  Sterimol/L: 20.4229 
 
 Surface and Volume Properties
  Accessible surface: 586.302  Positive charged surface: 357.115  Negative charged surface: 229.187  Volume: 298.375
  Hydrophobic surface: 366.308  Hydrophilic surface: 219.994
 
 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.