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CHEMDIV-ZINC00383109

 MMsINC code: MMs00849839
Type: Neutral
Formula: C14H10N4OS
SMILES:   S1c2n(N=C1c1occc1)c(nn2)Cc1ccccc1
InChI:   InChI=1/C14H10N4OS/c1-2-5-10(6-3-1)9-12-15-16-14-18(12)17-13(20-14)11-7-4-8-19-11/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=75.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.327 g/mol  logS: -4.80188  SlogP: 2.77747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626203  Sterimol/B1: 2.5685  Sterimol/B2: 2.72526  Sterimol/B3: 4.44573
  Sterimol/B4: 7.15068  Sterimol/L: 15.1687 
 
 Surface and Volume Properties
  Accessible surface: 499.983  Positive charged surface: 233.148  Negative charged surface: 266.835  Volume: 251.75
  Hydrophobic surface: 410.764  Hydrophilic surface: 89.219
 
 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.