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APOLLO-ZINC00149993

 MMsINC code: MMs00043588
Type: Ionized
Formula: C12H7F3NO3S-
SMILES:   S(Cc1oc(cc1)C(=O)[O-])c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C12H8F3NO3S/c13-12(14,15)7-1-4-10(16-5-7)20-6-8-2-3-9(19-8)11(17)18/h1-5H,6H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.252 g/mol  logS: -4.41819  SlogP: 2.9271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580082  Sterimol/B1: 2.61039  Sterimol/B2: 2.67995  Sterimol/B3: 4.41547
  Sterimol/B4: 4.51604  Sterimol/L: 16.5 
 
 Surface and Volume Properties
  Accessible surface: 486.26  Positive charged surface: 179.508  Negative charged surface: 306.752  Volume: 230.625
  Hydrophobic surface: 231.37  Hydrophilic surface: 254.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00043587
APOLLO-ZINC00149993