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ASINEX-ZINC04898318

 MMsINC code: MMs00398601
Type: Neutral
Formula: C11H11FN4OS2
SMILES:   s1nc(SCC)nc1NC(=O)Nc1ccccc1F
InChI:   InChI=1/C11H11FN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -5.43559  SlogP: 3.4332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117954  Sterimol/B1: 2.5305  Sterimol/B2: 2.71599  Sterimol/B3: 3.99093
  Sterimol/B4: 4.06728  Sterimol/L: 17.927 
 
 Surface and Volume Properties
  Accessible surface: 516.461  Positive charged surface: 315.385  Negative charged surface: 201.076  Volume: 247.75
  Hydrophobic surface: 338.414  Hydrophilic surface: 178.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.