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ENAMINE-ZINC03355929

 MMsINC code: MMs01392663
Type: Neutral
Formula: C9H8F3NO5S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C9H8F3NO5S/c10-9(11,12)18-6-1-3-7(4-2-6)19(16,17)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=28.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.225 g/mol  logS: -2.40803  SlogP: 1.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998382  Sterimol/B1: 2.26642  Sterimol/B2: 3.38443  Sterimol/B3: 5.08848
  Sterimol/B4: 5.57178  Sterimol/L: 13.6707 
 
 Surface and Volume Properties
  Accessible surface: 446.996  Positive charged surface: 173.465  Negative charged surface: 273.531  Volume: 209.25
  Hydrophobic surface: 139.928  Hydrophilic surface: 307.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01392664
ENAMINE-ZINC03355929