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CHEMBLOCK-ZINC00049966

 MMsINC code: MMs00488554
Type: Neutral
Formula: C8H7N4S-
SMILES:   S(c1ccc(cc1)C)c1nnn[n-]1
InChI:   InChI=1/C8H7N4S/c1-6-2-4-7(5-3-6)13-8-9-11-12-10-8/h2-5H,1H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -3.28077  SlogP: 1.28842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998456  Sterimol/B1: 3.33563  Sterimol/B2: 3.64043  Sterimol/B3: 3.64208
  Sterimol/B4: 4.36989  Sterimol/L: 12.58 
 
 Surface and Volume Properties
  Accessible surface: 377.432  Positive charged surface: 145.092  Negative charged surface: 232.341  Volume: 170.125
  Hydrophobic surface: 256.368  Hydrophilic surface: 121.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00488555
CHEMBLOCK-ZINC00049966