MMsINC Database Search


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MMsINC code: MMs02133066

Type: Neutral
Formula: C₁₄H₈F₃NOS

SMILES:

s1c(C(F)(F)F)c(cc1C(=O)CC#N)-c1ccccc1

InChI:

InChI=1/C14H8F3NOS/c15-14(16,17)13-10(9-4-2-1-3-5-9)8-12(20-13)11(19)6-7-18/h1-5,8H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9514 kcal/mol

Physical Properties
Molecular Weight: 295.284 g/mol	logS: -5.3916	SlogP: 4.84178	Reactive groups: 0

Topological Properties
Globularity: 0.0521347	Sterimol/B1: 2.80772	Sterimol/B2: 3.05661	Sterimol/B3: 3.09958
Sterimol/B4: 6.08969	Sterimol/L: 15.3675

Surface and Volume Properties
Accessible surface: 471.811	Positive charged surface: 185.234	Negative charged surface: 286.577	Volume: 239.25
Hydrophobic surface: 271.874	Hydrophilic surface: 199.937

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.