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PUBCHEM-ZINC03776913

 MMsINC code: MMs03075737
Type: Ionized
Formula: C17H14F3NO3S-2
SMILES:   [S-]CC(C(=O)NC(Cc1c2c(ccc1)cccc2)C(=O)[O-])C(F)(F)F
InChI:   InChI=1/C17H16F3NO3S/c18-17(19,20)13(9-25)15(22)21-14(16(23)24)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13-14,25H,8-9H2,(H,21,22)(H,23,24)/p-2/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.363 g/mol  logS: -5.68838  SlogP: 1.76227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134436  Sterimol/B1: 2.83267  Sterimol/B2: 4.81754  Sterimol/B3: 5.01612
  Sterimol/B4: 5.86528  Sterimol/L: 14.6856 
 
 Surface and Volume Properties
  Accessible surface: 549.096  Positive charged surface: 201.291  Negative charged surface: 339.009  Volume: 308.25
  Hydrophobic surface: 301.835  Hydrophilic surface: 247.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03075736
PUBCHEM-ZINC03776913