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ASINEX-ZINC02347247

 MMsINC code: MMs00269749
Type: Neutral
Formula: C14H12N4OS
SMILES:   S1c2n(N=C1c1oc3c(c1)cccc3)c(nn2)C(C)C
InChI:   InChI=1/C14H12N4OS/c1-8(2)12-15-16-14-18(12)17-13(20-14)11-7-9-5-3-4-6-10(9)19-11/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=70.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.343 g/mol  logS: -5.40964  SlogP: 3.4633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319507  Sterimol/B1: 2.37196  Sterimol/B2: 3.35318  Sterimol/B3: 4.87589
  Sterimol/B4: 5.90886  Sterimol/L: 15.8309 
 
 Surface and Volume Properties
  Accessible surface: 515.626  Positive charged surface: 266.734  Negative charged surface: 243.049  Volume: 256.25
  Hydrophobic surface: 382.378  Hydrophilic surface: 133.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.