MMsINC Database Search


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MMsINC code: MMs03227118

Type: Neutral
Formula: C₁₈H₁₄F₄N₂S

SMILES:

S\1C=C(N(CC)/C/1=N\c1cc(ccc1)C(F)(F)F)c1ccc(F)cc1

InChI:

InChI=1/C18H14F4N2S/c1-2-24-16(12-6-8-14(19)9-7-12)11-25-17(24)23-15-5-3-4-13(10-15)18(20,21)22/h3-11H,2H2,1H3/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.355 kcal/mol

Physical Properties
Molecular Weight: 366.382 g/mol	logS: -5.96148	SlogP: 6.2108	Reactive groups: 0

Topological Properties
Globularity: 0.161256	Sterimol/B1: 2.37408	Sterimol/B2: 3.74404	Sterimol/B3: 5.92399
Sterimol/B4: 6.5345	Sterimol/L: 14.2089

Surface and Volume Properties
Accessible surface: 536.688	Positive charged surface: 213.652	Negative charged surface: 323.036	Volume: 310
Hydrophobic surface: 357.074	Hydrophilic surface: 179.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.