MMsINC Database Search


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MMsINC code: MMs00505654

Type: Neutral
Formula: C₁₅H₁₀F₃N₃S

SMILES:

s1cc(nc1Nc1ccc(cc1)C(F)(F)F)-c1ccncc1

InChI:

InChI=1/C15H10F3N3S/c16-15(17,18)11-1-3-12(4-2-11)20-14-21-13(9-22-14)10-5-7-19-8-6-10/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6782 kcal/mol

Physical Properties
Molecular Weight: 321.326 g/mol	logS: -4.67016	SlogP: 5.279	Reactive groups: 0

Topological Properties
Globularity: 0.0163803	Sterimol/B1: 2.12076	Sterimol/B2: 2.95785	Sterimol/B3: 3.26145
Sterimol/B4: 4.94075	Sterimol/L: 16.7205

Surface and Volume Properties
Accessible surface: 517.299	Positive charged surface: 250.692	Negative charged surface: 266.607	Volume: 264.25
Hydrophobic surface: 356.549	Hydrophilic surface: 160.75

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.