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ASINEX-ZINC00883707

 MMsINC code: MMs00207124
Type: Neutral
Formula: C9H9FN4S
SMILES:   S(Cc1ccccc1F)c1nnnn1C
InChI:   InChI=1/C9H9FN4S/c1-14-9(11-12-13-14)15-6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -2.91549  SlogP: 2.2671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10974  Sterimol/B1: 2.11962  Sterimol/B2: 3.5809  Sterimol/B3: 3.852
  Sterimol/B4: 5.35835  Sterimol/L: 13.2418 
 
 Surface and Volume Properties
  Accessible surface: 418.153  Positive charged surface: 215.156  Negative charged surface: 168.098  Volume: 195.875
  Hydrophobic surface: 332.567  Hydrophilic surface: 85.586
 
 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.