MMsINC Database Search


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MMsINC code: MMs02814745

Type: Neutral
Formula: C₁₅H₁₁F₃N₄S

SMILES:

S(c1cc(ccc1)C(F)(F)F)c1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C15H11F3N4S/c16-15(17,18)8-2-1-3-9(6-8)23-10-4-5-12-11(7-10)13(19)22-14(20)21-12/h1-7H,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0787 kcal/mol

Physical Properties
Molecular Weight: 336.341 g/mol	logS: -6.39099	SlogP: 4.2757	Reactive groups: 0

Topological Properties
Globularity: 0.174857	Sterimol/B1: 4.22576	Sterimol/B2: 4.30618	Sterimol/B3: 5.02586
Sterimol/B4: 5.38206	Sterimol/L: 14.8461

Surface and Volume Properties
Accessible surface: 522.178	Positive charged surface: 252.547	Negative charged surface: 266.994	Volume: 274.375
Hydrophobic surface: 206.953	Hydrophilic surface: 315.225

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.