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MAYBRIDGE-ZINC01038247

 MMsINC code: MMs02152676
Type: Neutral
Formula: C21H16F3N3OS3
SMILES:   s1c2scc(c2c(C)c1-c1nc(SCC(=O)Nc2cc(ccc2)C(F)(F)F)ncc1)C
InChI:   InChI=1/C21H16F3N3OS3/c1-11-9-29-19-17(11)12(2)18(31-19)15-6-7-25-20(27-15)30-10-16(28)26-14-5-3-4-13(8-14)21(22,23)24/h3-9H,10H2,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.571 g/mol  logS: -9.56746  SlogP: 7.09774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135697  Sterimol/B1: 2.09811  Sterimol/B2: 3.42592  Sterimol/B3: 3.56096
  Sterimol/B4: 8.62708  Sterimol/L: 22.4728 
 
 Surface and Volume Properties
  Accessible surface: 709.578  Positive charged surface: 312.149  Negative charged surface: 392.256  Volume: 394.5
  Hydrophobic surface: 506.499  Hydrophilic surface: 203.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.