PUBCHEM-ZINC03619506

MMsINC code: MMs03023799

• Type: Neutral
• Formula: C₄H₈F₃NOS
• SMILES: S(C(O)C(F)(F)F)CCN
• InChI: InChI=1/C4H8F3NOS/c5-4(6,7)3(9)10-2-1-8/h3,9H,1-2,8H2/t3-/m0/s1

Potential Energy
Epot(MMFF94)=38.601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.174 g/mol
• logS: -1.03496
• SlogP: 0.9789
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928527
• Sterimol/B1: 2.56956
• Sterimol/B2: 2.94471
• Sterimol/B3: 3.33286
• Sterimol/B4: 3.72368
• Sterimol/L: 11.3118

Surface and Volume Properties

• Accessible surface: 333.802
• Positive charged surface: 176.103
• Negative charged surface: 157.7
• Volume: 130.5
• Hydrophobic surface: 95.1699
• Hydrophilic surface: 238.6321

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1