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APOLLO-ZINC00149993

 MMsINC code: MMs00043587
Type: Neutral
Formula: C12H8F3NO3S
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)

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Potential Energy
Epot(MMFF94)=36.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.26 g/mol  logS: -4.15774  SlogP: 4.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584462  Sterimol/B1: 2.82783  Sterimol/B2: 3.23246  Sterimol/B3: 4.53482
  Sterimol/B4: 4.60433  Sterimol/L: 16.5511 
 
 Surface and Volume Properties
  Accessible surface: 495.853  Positive charged surface: 219.886  Negative charged surface: 275.967  Volume: 233.5
  Hydrophobic surface: 228.419  Hydrophilic surface: 267.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00043588
APOLLO-ZINC00149993