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CHEMBLOCK-ZINC03866596

MMsINC code: MMs00540541

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3931 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: 0.227782	Sterimol/B1: 2.64521	Sterimol/B2: 2.6532	Sterimol/B3: 3.31366
Sterimol/B4: 4.63363	Sterimol/L: 8.38246

Surface and Volume Properties
Accessible surface: 275.943	Positive charged surface: 123.866	Negative charged surface: 152.078	Volume: 105.375
Hydrophobic surface: 74.4901	Hydrophilic surface: 201.4529

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

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Parent related molecule:

MMs00540540
CHEMBLOCK-ZINC03866596