MMsINC Database Search


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MMsINC code: MMs03394829

Type: Neutral
Formula: C₁₆H₁₀F₃N₃OS

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N=C1Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H10F3N3OS/c17-16(18,19)11-4-1-5-12(8-11)21-15-22-14(23)13(24-15)7-10-3-2-6-20-9-10/h1-9H,(H,21,22,23)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2788 kcal/mol

Physical Properties
Molecular Weight: 349.336 g/mol	logS: -4.8077	SlogP: 4.4943	Reactive groups: 0

Topological Properties
Globularity: 0.025292	Sterimol/B1: 2.18721	Sterimol/B2: 3.71104	Sterimol/B3: 4.39727
Sterimol/B4: 5.44848	Sterimol/L: 16.0974

Surface and Volume Properties
Accessible surface: 543.661	Positive charged surface: 251.964	Negative charged surface: 291.697	Volume: 284.125
Hydrophobic surface: 322.24	Hydrophilic surface: 221.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.