MMsINC Database Search


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MMsINC code: MMs02152338

Type: Neutral
Formula: C₁₅H₁₀F₃NO₂S₂

SMILES:

s1c(C(OC)=O)c(-c2cc(ccc2)C(F)(F)F)c(C#N)c1SC

InChI:

InChI=1/C15H10F3NO2S2/c1-21-13(20)12-11(10(7-19)14(22-2)23-12)8-4-3-5-9(6-8)15(16,17)18/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2252 kcal/mol

Physical Properties
Molecular Weight: 357.376 g/mol	logS: -6.7398	SlogP: 5.12558	Reactive groups: 0

Topological Properties
Globularity: 0.116184	Sterimol/B1: 2.17793	Sterimol/B2: 3.51061	Sterimol/B3: 4.53181
Sterimol/B4: 10.1183	Sterimol/L: 14.5126

Surface and Volume Properties
Accessible surface: 548.788	Positive charged surface: 250.66	Negative charged surface: 298.128	Volume: 285.125
Hydrophobic surface: 324.464	Hydrophilic surface: 224.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.