MMsINC Database Search


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MMsINC code: MMs02645517

Type: Neutral
Formula: C₁₄H₁₂F₃N₃S

SMILES:

S=C(Nc1cc(ccc1)C(F)(F)F)Nc1nc(ccc1)C

InChI:

InChI=1/C14H12F3N3S/c1-9-4-2-7-12(18-9)20-13(21)19-11-6-3-5-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.722 kcal/mol

Physical Properties
Molecular Weight: 311.331 g/mol	logS: -4.89175	SlogP: 4.52922	Reactive groups: 0

Topological Properties
Globularity: 0.0422187	Sterimol/B1: 2.02668	Sterimol/B2: 3.24769	Sterimol/B3: 3.78713
Sterimol/B4: 6.67891	Sterimol/L: 15.599

Surface and Volume Properties
Accessible surface: 511.867	Positive charged surface: 245.774	Negative charged surface: 266.093	Volume: 262.375
Hydrophobic surface: 318.262	Hydrophilic surface: 193.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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.