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MAYBRIDGE-ZINC01040142

 MMsINC code: MMs02153583
Type: Neutral
Formula: C15H11F3N4S2
SMILES:   s1cccc1-c1n[nH]c(NC(=S)Nc2cc(ccc2)C(F)(F)F)c1
InChI:   InChI=1/C15H11F3N4S2/c16-15(17,18)9-3-1-4-10(7-9)19-14(23)20-13-8-11(21-22-13)12-5-2-6-24-12/h1-8H,(H3,19,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.407 g/mol  logS: -6.29027  SlogP: 5.2774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614301  Sterimol/B1: 2.24205  Sterimol/B2: 4.53559  Sterimol/B3: 4.94782
  Sterimol/B4: 5.56441  Sterimol/L: 16.3076 
 
 Surface and Volume Properties
  Accessible surface: 556.73  Positive charged surface: 229.224  Negative charged surface: 327.507  Volume: 295.375
  Hydrophobic surface: 317.159  Hydrophilic surface: 239.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.