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PUBCHEM-ZINC01044578

 MMsINC code: MMs02760615
Type: Neutral
Formula: C21H14ClF3N4O2S3
SMILES:   Clc1ccc(NC(=S)NS(=O)(=O)c2ccc(-n3nc(cc3-c3sccc3)C(F)(F)F)cc2
)cc1
InChI:   InChI=1/C21H14ClF3N4O2S3/c22-13-3-5-14(6-4-13)26-20(32)28-34(30,31)16-9-7-15(8-10-16)29-17(18-2-1-11-33-18)12-19(27-29)21(23,24)25/h1-12H,(H2,26,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.014 g/mol  logS: -8.62561  SlogP: 6.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565957  Sterimol/B1: 3.65347  Sterimol/B2: 4.16013  Sterimol/B3: 4.18267
  Sterimol/B4: 8.62485  Sterimol/L: 18.7621 
 
 Surface and Volume Properties
  Accessible surface: 738.224  Positive charged surface: 263.153  Negative charged surface: 475.071  Volume: 415.75
  Hydrophobic surface: 480.711  Hydrophilic surface: 257.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.