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KEYORGANICS-ZINC04050993

 MMsINC code: MMs02119128
Type: Neutral
Formula: C17H12F2N2S3
SMILES:   S(c1ccc(F)cc1)c1nc(SC)nc(Sc2ccc(F)cc2)c1
InChI:   InChI=1/C17H12F2N2S3/c1-22-17-20-15(23-13-6-2-11(18)3-7-13)10-16(21-17)24-14-8-4-12(19)5-9-14/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.491 g/mol  logS: -8.81388  SlogP: 5.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883716  Sterimol/B1: 2.55202  Sterimol/B2: 3.41882  Sterimol/B3: 4.07324
  Sterimol/B4: 7.25251  Sterimol/L: 15.8016 
 
 Surface and Volume Properties
  Accessible surface: 575.948  Positive charged surface: 257.164  Negative charged surface: 318.784  Volume: 319.5
  Hydrophobic surface: 438.689  Hydrophilic surface: 137.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.