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PUBCHEM-ZINC05400498

 MMsINC code: MMs03258038
Type: Tautomer
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)=90.4233 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: 0.0803086  Sterimol/B1: 2.43791  Sterimol/B2: 2.49164  Sterimol/B3: 5.54918
  Sterimol/B4: 7.15064  Sterimol/L: 17.5133 
 
 Surface and Volume Properties
  Accessible surface: 568.573  Positive charged surface: 188.642  Negative charged surface: 379.931  Volume: 287.625
  Hydrophobic surface: 357.893  Hydrophilic surface: 210.68
 
 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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Parent related molecule:


MMs03258036
PUBCHEM-ZINC05400498