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MAYBRIDGE-ZINC04391761

 MMsINC code: MMs02174447
Type: Neutral
Formula: C15H9Cl3FN3S
SMILES:   Clc1cccc(F)c1CSc1[nH]nc(n1)-c1cc(Cl)cc(Cl)c1
InChI:   InChI=1/C15H9Cl3FN3S/c16-9-4-8(5-10(17)6-9)14-20-15(22-21-14)23-7-11-12(18)2-1-3-13(11)19/h1-6H,7H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.681 g/mol  logS: -8.55793  SlogP: 6.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508432  Sterimol/B1: 3.86225  Sterimol/B2: 4.74819  Sterimol/B3: 5.19148
  Sterimol/B4: 5.75744  Sterimol/L: 18.115 
 
 Surface and Volume Properties
  Accessible surface: 590.832  Positive charged surface: 210.946  Negative charged surface: 379.886  Volume: 305.75
  Hydrophobic surface: 476.876  Hydrophilic surface: 113.956
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.