MMsINC Database Search


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MMsINC code: MMs01263363

Type: Neutral
Formula: C₂₃H₁₆F₂N₂OS

SMILES:

S(C(F)F)c1ccc(NC(=O)\C(=C\c2ccc(cc2)-c2ccccc2)\C#N)cc1

InChI:

InChI=1/C23H16F2N2OS/c24-23(25)29-21-12-10-20(11-13-21)27-22(28)19(15-26)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-14,23H,(H,27,28)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.373 kcal/mol

Physical Properties
Molecular Weight: 406.456 g/mol	logS: -7.7793	SlogP: 6.63388	Reactive groups: 0

Topological Properties
Globularity: 0.0140632	Sterimol/B1: 3.15417	Sterimol/B2: 3.26124	Sterimol/B3: 3.39301
Sterimol/B4: 5.02417	Sterimol/L: 23.2206

Surface and Volume Properties
Accessible surface: 666.532	Positive charged surface: 288.927	Negative charged surface: 366.781	Volume: 367.125
Hydrophobic surface: 461.766	Hydrophilic surface: 204.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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.