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ASINEX-ZINC00794857

 MMsINC code: MMs00166508
Type: Ionized
Formula: C8H7N4O2S-
SMILES:   S(=O)(=O)(C)c1ccc(cc1)-c1nnn[n-]1
InChI:   InChI=1/C8H7N4O2S/c1-15(13,14)7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.236 g/mol  logS: -2.1862  SlogP: -0.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625822  Sterimol/B1: 1.99337  Sterimol/B2: 3.6461  Sterimol/B3: 3.64727
  Sterimol/B4: 4.09132  Sterimol/L: 13.2274 
 
 Surface and Volume Properties
  Accessible surface: 385.108  Positive charged surface: 132.639  Negative charged surface: 252.469  Volume: 184.25
  Hydrophobic surface: 196.648  Hydrophilic surface: 188.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00166507
ASINEX-ZINC00794857