MMsINC Database Search


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MMsINC code: MMs01337107

Type: Neutral
Formula: C₁₆H₁₄F₃N₂OS+

SMILES:

S\C(\Nc1ccc(cc1)C)=C(/[n+]1ccccc1)\C(=O)C(F)(F)F

InChI:

InChI=1/C16H13F3N2OS/c1-11-5-7-12(8-6-11)20-15(23)13(14(22)16(17,18)19)21-9-3-2-4-10-21/h2-10H,1H3,(H-,20,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.61 kcal/mol

Physical Properties
Molecular Weight: 339.361 g/mol	logS: -5.15676	SlogP: 4.00182	Reactive groups: 1

Topological Properties
Globularity: 0.0837255	Sterimol/B1: 3.7115	Sterimol/B2: 3.7505	Sterimol/B3: 4.85593
Sterimol/B4: 5.50713	Sterimol/L: 13.9415

Surface and Volume Properties
Accessible surface: 535.034	Positive charged surface: 250.475	Negative charged surface: 284.558	Volume: 287.5
Hydrophobic surface: 361.858	Hydrophilic surface: 173.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.