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KEYORGANICS-ZINC01398610

 MMsINC code: MMs02104978
Type: Neutral
Formula: C17H11ClF3N3OS
SMILES:   Clc1ccc(Nc2sc(C(=O)c3cc(ccc3)C(F)(F)F)c(n2)N)cc1
InChI:   InChI=1/C17H11ClF3N3OS/c18-11-4-6-12(7-5-11)23-16-24-15(22)14(26-16)13(25)9-2-1-3-10(8-9)17(19,20)21/h1-8H,22H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.808 g/mol  logS: -6.52528  SlogP: 5.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259548  Sterimol/B1: 2.097  Sterimol/B2: 2.42699  Sterimol/B3: 4.29854
  Sterimol/B4: 6.64532  Sterimol/L: 19.1256 
 
 Surface and Volume Properties
  Accessible surface: 590.021  Positive charged surface: 235.302  Negative charged surface: 354.719  Volume: 312
  Hydrophobic surface: 356.993  Hydrophilic surface: 233.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.