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PUBCHEM-ZINC05400498

 MMsINC code: MMs03258037
Type: Tautomer
Formula: C15H9ClF3NO3S
SMILES:   Clc1sc(cc1)C(=O)CC(=O)C(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H9ClF3NO3S/c16-13-5-4-12(24-13)10(21)7-11(22)14(23)20-9-3-1-2-8(6-9)15(17,18)19/h1-6H,7H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.754 g/mol  logS: -5.80826  SlogP: 4.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164919  Sterimol/B1: 2.45783  Sterimol/B2: 2.96747  Sterimol/B3: 3.7526
  Sterimol/B4: 6.13315  Sterimol/L: 17.5334 
 
 Surface and Volume Properties
  Accessible surface: 560.036  Positive charged surface: 191.555  Negative charged surface: 368.481  Volume: 286.75
  Hydrophobic surface: 352.754  Hydrophilic surface: 207.282
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03258036
PUBCHEM-ZINC05400498