CHEMBLOCK-ZINC03866597

MMsINC code: MMs00540543

• Type: Tautomer
• Formula: C₃H₆F₃NS
• SMILES: SC(CN)C(F)(F)F
• InChI: InChI=1/C3H6F3NS/c4-3(5,6)2(8)1-7/h2,8H,1,7H2/t2-/m1/s1

Potential Energy
Epot(MMFF94)=24.2542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.148 g/mol
• logS: -1.35335
• SlogP: 1.2257
• Reactive groups: 1

Topological Properties

• Globularity: 0.263395
• Sterimol/B1: 2.47108
• Sterimol/B2: 3.01369
• Sterimol/B3: 3.40271
• Sterimol/B4: 4.38877
• Sterimol/L: 8.36376

Surface and Volume Properties

• Accessible surface: 277.648
• Positive charged surface: 127.358
• Negative charged surface: 150.29
• Volume: 104.875
• Hydrophobic surface: 71.1854
• Hydrophilic surface: 206.4626

Pharmacophoric Properties

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