CHEMSTAR-ZINC04017409

MMsINC code: MMs01088105

• Type: Ionized
• Formula: C₃H₃F₃NO₄S-
• SMILES: S(=O)(=O)(NCC(=O)[O-])C(F)(F)F
• InChI: InChI=1/C3H4F3NO4S/c4-3(5,6)12(10,11)7-1-2(8)9/h7H,1H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=47.8568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.12 g/mol
• logS: -0.79424
• SlogP: -1.4046
• Reactive groups: 0

Topological Properties

• Globularity: 0.269534
• Sterimol/B1: 2.53667
• Sterimol/B2: 2.88857
• Sterimol/B3: 3.43907
• Sterimol/B4: 3.79251
• Sterimol/L: 9.14491

Surface and Volume Properties

• Accessible surface: 303.037
• Positive charged surface: 78.5695
• Negative charged surface: 224.467
• Volume: 120.75
• Hydrophobic surface: 42.3416
• Hydrophilic surface: 260.6954

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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