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MAYBRIDGE-ZINC03120014

 MMsINC code: MMs02160524
Type: Ionized
Formula: C15H7ClF4NO3S-
SMILES:   Clc1ccc(NC(=O)CSc2c(F)c(F)c(C(=O)[O-])c(F)c2F)cc1
InChI:   InChI=1/C15H8ClF4NO3S/c16-6-1-3-7(4-2-6)21-8(22)5-25-14-12(19)10(17)9(15(23)24)11(18)13(14)20/h1-4H,5H2,(H,21,22)(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=45.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.736 g/mol  logS: -6.54677  SlogP: 2.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157839  Sterimol/B1: 3.29383  Sterimol/B2: 3.46534  Sterimol/B3: 3.60242
  Sterimol/B4: 5.19676  Sterimol/L: 19.0321 
 
 Surface and Volume Properties
  Accessible surface: 568.778  Positive charged surface: 188.809  Negative charged surface: 379.969  Volume: 288.5
  Hydrophobic surface: 408.811  Hydrophilic surface: 159.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02160523
MAYBRIDGE-ZINC03120014