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IFLAB-ZINC02692916

 MMsINC code: MMs01994174
Type: Neutral
Formula: C9H10FN4S+
SMILES:   S=C1NN=C(N1c1ccc(F)cc1)C[NH3+]
InChI:   InChI=1/C9H9FN4S/c10-6-1-3-7(4-2-6)14-8(5-11)12-13-9(14)15/h1-4H,5,11H2,(H,13,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.271 g/mol  logS: -3.08038  SlogP: 0.0756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102871  Sterimol/B1: 2.17136  Sterimol/B2: 3.05481  Sterimol/B3: 3.78053
  Sterimol/B4: 6.75988  Sterimol/L: 11.288 
 
 Surface and Volume Properties
  Accessible surface: 408.128  Positive charged surface: 229.383  Negative charged surface: 178.746  Volume: 197.125
  Hydrophobic surface: 201.298  Hydrophilic surface: 206.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01994175
IFLAB-ZINC02692916