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ASINEX-ZINC00173203

 MMsINC code: MMs00084204
Type: Neutral
Formula: C8H5N3S
SMILES:   S1c2c(-n3c1nnc3)cccc2
InChI:   InChI=1/C8H5N3S/c1-2-4-7-6(3-1)11-5-9-10-8(11)12-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.215 g/mol  logS: -2.90704  SlogP: 1.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.88148e-07  Sterimol/B1: 2.18281  Sterimol/B2: 2.18719  Sterimol/B3: 2.54864
  Sterimol/B4: 5.71261  Sterimol/L: 10.723 
 
 Surface and Volume Properties
  Accessible surface: 331.83  Positive charged surface: 147.326  Negative charged surface: 184.504  Volume: 152.5
  Hydrophobic surface: 263.365  Hydrophilic surface: 68.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.