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ASINEX-ZINC00039171

 MMsINC code: MMs00062359
Type: Neutral
Formula: C15H9N3O2S
SMILES:   S\1c2n(c(nn2)-c2ccccc2)C(=O)/C/1=C\c1occc1
InChI:   InChI=1/C15H9N3O2S/c19-14-12(9-11-7-4-8-20-11)21-15-17-16-13(18(14)15)10-5-2-1-3-6-10/h1-9H/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.322 g/mol  logS: -6.21747  SlogP: 3.3251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110815  Sterimol/B1: 2.56074  Sterimol/B2: 2.765  Sterimol/B3: 2.93168
  Sterimol/B4: 6.27491  Sterimol/L: 16.3923 
 
 Surface and Volume Properties
  Accessible surface: 500.526  Positive charged surface: 225.683  Negative charged surface: 274.843  Volume: 255.75
  Hydrophobic surface: 410.8  Hydrophilic surface: 89.726
 
 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.