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IBS-ZINC05156233

 MMsINC code: MMs01925093
Type: Neutral
Formula: C17H10FN3O2S
SMILES:   S\1c2n(nc(n2)\C=C\c2ccc(F)cc2)C(=O)/C/1=C/c1occc1
InChI:   InChI=1/C17H10FN3O2S/c18-12-6-3-11(4-7-12)5-8-15-19-17-21(20-15)16(22)14(24-17)10-13-2-1-9-23-13/h1-10H/b8-5+,14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.35 g/mol  logS: -5.90589  SlogP: 3.9676  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82226e-07  Sterimol/B1: 2.1769  Sterimol/B2: 2.1931  Sterimol/B3: 3.41939
  Sterimol/B4: 5.81033  Sterimol/L: 20.417 
 
 Surface and Volume Properties
  Accessible surface: 569.944  Positive charged surface: 242.912  Negative charged surface: 327.032  Volume: 292.25
  Hydrophobic surface: 462.389  Hydrophilic surface: 107.555
 
 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.