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ASINEX-ZINC00787309

 MMsINC code: MMs00164177
Type: Neutral
Formula: C17H14FN3O2S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SCC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C17H14FN3O2S2/c1-10(22)19-13-6-7-14-15(8-13)25-17(21-14)24-9-16(23)20-12-4-2-11(18)3-5-12/h2-8H,9H2,1H3,(H,19,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.448 g/mol  logS: -6.19399  SlogP: 4.1246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00763176  Sterimol/B1: 2.45424  Sterimol/B2: 3.20514  Sterimol/B3: 3.96405
  Sterimol/B4: 4.40318  Sterimol/L: 21.887 
 
 Surface and Volume Properties
  Accessible surface: 622.018  Positive charged surface: 320.488  Negative charged surface: 301.53  Volume: 321.5
  Hydrophobic surface: 470.382  Hydrophilic surface: 151.636
 
 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.