MMsINC Database Search


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MMsINC code: MMs02710043

Type: Neutral
Formula: C₁₅H₁₂F₄N₂S

SMILES:

S(Cc1ccc(F)cc1)c1nc(c2CCCc2n1)C(F)(F)F

InChI:

InChI=1/C15H12F4N2S/c16-10-6-4-9(5-7-10)8-22-14-20-12-3-1-2-11(12)13(21-14)15(17,18)19/h4-7H,1-3,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9203 kcal/mol

Physical Properties
Molecular Weight: 328.333 g/mol	logS: -5.75682	SlogP: 4.99334	Reactive groups: 0

Topological Properties
Globularity: 0.0581156	Sterimol/B1: 2.42145	Sterimol/B2: 4.29814	Sterimol/B3: 4.73678
Sterimol/B4: 4.82611	Sterimol/L: 16.6351

Surface and Volume Properties
Accessible surface: 525.873	Positive charged surface: 253.997	Negative charged surface: 271.876	Volume: 268.125
Hydrophobic surface: 366.915	Hydrophilic surface: 158.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.