MMsINC Database Search


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MMsINC code: MMs03904654

Type: Neutral
Formula: C₁₄H₁₆F₃NOS₂

SMILES:

S1CC(=O)N(CCCSC)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C14H16F3NOS2/c1-20-8-2-7-18-12(19)9-21-13(18)10-3-5-11(6-4-10)14(15,16)17/h3-6,13H,2,7-9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.962 kcal/mol

Physical Properties
Molecular Weight: 335.414 g/mol	logS: -4.69667	SlogP: 4.4395	Reactive groups: 0

Topological Properties
Globularity: 0.131452	Sterimol/B1: 2.68079	Sterimol/B2: 3.79777	Sterimol/B3: 3.86217
Sterimol/B4: 8.99857	Sterimol/L: 14.3513

Surface and Volume Properties
Accessible surface: 543.193	Positive charged surface: 259.493	Negative charged surface: 283.7	Volume: 284
Hydrophobic surface: 327.285	Hydrophilic surface: 215.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.