MMsINC Database Search


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MMsINC code: MMs00052646

Type: Neutral
Formula: C₁₂H₁₁F₄N₂S+

SMILES:

S(CC[NH3+])c1cc(nc2c1cccc2F)C(F)(F)F

InChI:

InChI=1/C12H10F4N2S/c13-8-3-1-2-7-9(19-5-4-17)6-10(12(14,15)16)18-11(7)8/h1-3,6H,4-5,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4618 kcal/mol

Physical Properties
Molecular Weight: 291.292 g/mol	logS: -4.16624	SlogP: 3.0382	Reactive groups: 0

Topological Properties
Globularity: 0.0748401	Sterimol/B1: 2.5071	Sterimol/B2: 3.15746	Sterimol/B3: 3.52772
Sterimol/B4: 8.79386	Sterimol/L: 12.6931

Surface and Volume Properties
Accessible surface: 472.412	Positive charged surface: 239.776	Negative charged surface: 228.6	Volume: 233.25
Hydrophobic surface: 243.189	Hydrophilic surface: 229.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00052647
APOLLO-ZINC02525208