CHEMBLOCK-ZINC03866597

MMsINC code: MMs00540542

• Type: Neutral
• Formula: C₃H₇F₃NS+
• SMILES: SC(C[NH3+])C(F)(F)F
• InChI: InChI=1/C3H6F3NS/c4-3(5,6)2(8)1-7/h2,8H,1,7H2/p+1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=14.9915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.156 g/mol
• logS: -1.32896
• SlogP: 0.5089
• Reactive groups: 1

Topological Properties

• Globularity: 0.21985
• Sterimol/B1: 2.53641
• Sterimol/B2: 2.77061
• Sterimol/B3: 3.39727
• Sterimol/B4: 4.61338
• Sterimol/L: 8.36159

Surface and Volume Properties

• Accessible surface: 276.393
• Positive charged surface: 139.113
• Negative charged surface: 137.28
• Volume: 107.75
• Hydrophobic surface: 63.7042
• Hydrophilic surface: 212.6888

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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