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PUBCHEM-ZINC05400498

 MMsINC code: MMs03258036
Type: Neutral
Formula: C15H9ClF3NO3S
SMILES:   Clc1sc(cc1)C(=O)\C=C(/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/h1-7,22H,(H,20,23)/b11-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.754 g/mol  logS: -5.77489  SlogP: 4.9951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0155522  Sterimol/B1: 2.34402  Sterimol/B2: 3.03018  Sterimol/B3: 3.95173
  Sterimol/B4: 6.47405  Sterimol/L: 17.0986 
 
 Surface and Volume Properties
  Accessible surface: 558.953  Positive charged surface: 185.534  Negative charged surface: 373.419  Volume: 286.75
  Hydrophobic surface: 354.913  Hydrophilic surface: 204.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03258040
PUBCHEM-ZINC05400498


MMs03258039
PUBCHEM-ZINC05400498


MMs03258037
PUBCHEM-ZINC05400498


MMs03258038
PUBCHEM-ZINC05400498