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IBS-ZINC02372170

 MMsINC code: MMs01846163
Type: Neutral
Formula: C15H8ClF4N3O3S
SMILES:   Clc1cc(N2C(=O)C(NC2=O)(NC(=O)c2sccc2)C(F)(F)F)ccc1F
InChI:   InChI=1/C15H8ClF4N3O3S/c16-8-6-7(3-4-9(8)17)23-12(25)14(15(18,19)20,22-13(23)26)21-11(24)10-2-1-5-27-10/h1-6H,(H,21,24)(H,22,26)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.758 g/mol  logS: -5.77371  SlogP: 3.7053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119247  Sterimol/B1: 2.60621  Sterimol/B2: 3.73749  Sterimol/B3: 4.43624
  Sterimol/B4: 6.54481  Sterimol/L: 16.1415 
 
 Surface and Volume Properties
  Accessible surface: 557.127  Positive charged surface: 174.847  Negative charged surface: 382.28  Volume: 301.625
  Hydrophobic surface: 375.003  Hydrophilic surface: 182.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.