MMsINC Database Search


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MMsINC code: MMs00707916

Type: Neutral
Formula: C₁₆H₁₁F₃N₂S

SMILES:

S1c2c(N(c3c1cccc3)CCC#N)cc(cc2)C(F)(F)F

InChI:

InChI=1/C16H11F3N2S/c17-16(18,19)11-6-7-15-13(10-11)21(9-3-8-20)12-4-1-2-5-14(12)22-15/h1-2,4-7,10H,3,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8135 kcal/mol

Physical Properties
Molecular Weight: 320.338 g/mol	logS: -5.05604	SlogP: 5.53328	Reactive groups: 0

Topological Properties
Globularity: 0.0454356	Sterimol/B1: 2.84566	Sterimol/B2: 3.3914	Sterimol/B3: 5.33091
Sterimol/B4: 6.77857	Sterimol/L: 13.7455

Surface and Volume Properties
Accessible surface: 496.1	Positive charged surface: 207.517	Negative charged surface: 288.583	Volume: 270.5
Hydrophobic surface: 273.494	Hydrophilic surface: 222.606

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.