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ASINEX-ZINC00384934

 MMsINC code: MMs00127959
Type: Neutral
Formula: C14H10N4OS
SMILES:   S1c2n(N=C1c1occc1)c(nn2)-c1ccc(cc1)C
InChI:   InChI=1/C14H10N4OS/c1-9-4-6-10(7-5-9)12-15-16-14-18(12)17-13(20-14)11-3-2-8-19-11/h2-8H,1H3

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Potential Energy
Epot(MMFF94)=81.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.327 g/mol  logS: -6.32671  SlogP: 3.16212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651794  Sterimol/B1: 2.43808  Sterimol/B2: 2.49586  Sterimol/B3: 2.94091
  Sterimol/B4: 7.44269  Sterimol/L: 15.8074 
 
 Surface and Volume Properties
  Accessible surface: 505.098  Positive charged surface: 229.385  Negative charged surface: 275.713  Volume: 253.875
  Hydrophobic surface: 414.475  Hydrophilic surface: 90.623
 
 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.