MMsINC Database Search


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MMsINC code: MMs02640307

Type: Neutral
Formula: C₁₄H₁₀F₃N₃S₂

SMILES:

s1cccc1-c1nc(nc(c1)C(F)(F)F)NCc1sccc1

InChI:

InChI=1/C14H10F3N3S2/c15-14(16,17)12-7-10(11-4-2-6-22-11)19-13(20-12)18-8-9-3-1-5-21-9/h1-7H,8H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.801 kcal/mol

Physical Properties
Molecular Weight: 341.381 g/mol	logS: -5.48771	SlogP: 5.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0342561	Sterimol/B1: 2.78957	Sterimol/B2: 4.10052	Sterimol/B3: 4.42635
Sterimol/B4: 7.10687	Sterimol/L: 16.2424

Surface and Volume Properties
Accessible surface: 552.822	Positive charged surface: 214.25	Negative charged surface: 338.572	Volume: 276.625
Hydrophobic surface: 391.955	Hydrophilic surface: 160.867

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.