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ASINEX-ZINC00780841

 MMsINC code: MMs00160610
Type: Ionized
Formula: C18H11F3NO4S2-
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(SC(F)(F)F)cc1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H12F3NO4S2/c19-18(20,21)28-11-7-5-10(6-8-11)22-15(23)9-14(16(22)24)27-13-4-2-1-3-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)/p-1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.415 g/mol  logS: -7.10499  SlogP: 3.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853156  Sterimol/B1: 2.35341  Sterimol/B2: 3.48132  Sterimol/B3: 5.65034
  Sterimol/B4: 7.20047  Sterimol/L: 17.0844 
 
 Surface and Volume Properties
  Accessible surface: 610.752  Positive charged surface: 225.617  Negative charged surface: 385.135  Volume: 335.5
  Hydrophobic surface: 310.412  Hydrophilic surface: 300.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00160609
ASINEX-ZINC00780841