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CHEMBRIDGE-ZINC01087097

 MMsINC code: MMs00659847
Type: Neutral
Formula: C13H10FIN2S
SMILES:   Ic1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChI:   InChI=1/C13H10FIN2S/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.205 g/mol  logS: -5.75519  SlogP: 4.2392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667455  Sterimol/B1: 2.26505  Sterimol/B2: 3.62556  Sterimol/B3: 4.05968
  Sterimol/B4: 4.09179  Sterimol/L: 16.3956 
 
 Surface and Volume Properties
  Accessible surface: 497.072  Positive charged surface: 203.777  Negative charged surface: 293.295  Volume: 255.625
  Hydrophobic surface: 414.135  Hydrophilic surface: 82.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.