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CHEMSTAR-ZINC01863564

 MMsINC code: MMs01079477
Type: Neutral
Formula: C20H18ClF3IN3OS
SMILES:   Ic1cc(C(=O)NC(=S)Nc2cc(ccc2N2CCCCC2)C(F)(F)F)c(Cl)cc1
InChI:   InChI=1/C20H18ClF3IN3OS/c21-15-6-5-13(25)11-14(15)18(29)27-19(30)26-16-10-12(20(22,23)24)4-7-17(16)28-8-2-1-3-9-28/h4-7,10-11H,1-3,8-9H2,(H2,26,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.801 g/mol  logS: -8.28228  SlogP: 6.392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723429  Sterimol/B1: 4.01111  Sterimol/B2: 4.27038  Sterimol/B3: 4.51356
  Sterimol/B4: 8.66725  Sterimol/L: 15.657 
 
 Surface and Volume Properties
  Accessible surface: 699.371  Positive charged surface: 298.492  Negative charged surface: 400.879  Volume: 401.625
  Hydrophobic surface: 509.329  Hydrophilic surface: 190.042
 
 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: 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.