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PUBCHEM-ZINC02867216

 MMsINC code: MMs02946931
Type: Neutral
Formula: C15H9ClF3N3O3S
SMILES:   Clc1ccc(N2C(=O)C(NC2=O)(NC(=O)c2sccc2)C(F)(F)F)cc1
InChI:   InChI=1/C15H9ClF3N3O3S/c16-8-3-5-9(6-4-8)22-12(24)14(15(17,18)19,21-13(22)25)20-11(23)10-2-1-7-26-10/h1-7H,(H,20,23)(H,21,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.768 g/mol  logS: -5.47873  SlogP: 3.5662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116171  Sterimol/B1: 2.93424  Sterimol/B2: 3.58391  Sterimol/B3: 4.39005
  Sterimol/B4: 6.58177  Sterimol/L: 16.4192 
 
 Surface and Volume Properties
  Accessible surface: 550.221  Positive charged surface: 182.768  Negative charged surface: 367.454  Volume: 297.75
  Hydrophobic surface: 368.097  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.