MMsINC Database Search


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MMsINC code: MMs00501092

Type: Neutral
Formula: C₁₁H₁₁F₃N₂S

SMILES:

S1C(CN=C1Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C11H11F3N2S/c1-7-6-15-10(17-7)16-9-4-2-3-8(5-9)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6152 kcal/mol

Physical Properties
Molecular Weight: 260.283 g/mol	logS: -4.26218	SlogP: 3.9201	Reactive groups: 0

Topological Properties
Globularity: 0.0543895	Sterimol/B1: 2.36938	Sterimol/B2: 3.95519	Sterimol/B3: 4.0505
Sterimol/B4: 4.9455	Sterimol/L: 12.9306

Surface and Volume Properties
Accessible surface: 442.498	Positive charged surface: 218.159	Negative charged surface: 224.339	Volume: 216.375
Hydrophobic surface: 249.287	Hydrophilic surface: 193.211

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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Ions/Tautomers related molecules: no related molecules available.