MMsINC Database Search


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MMsINC code: MMs00631481

Type: Neutral
Formula: C₁₆H₁₂F₃N₃S

SMILES:

s1cccc1-c1nc(nc(c1)C(F)(F)F)Nc1ccc(cc1)C

InChI:

InChI=1/C16H12F3N3S/c1-10-4-6-11(7-5-10)20-15-21-12(13-3-2-8-23-13)9-14(22-15)16(17,18)19/h2-9H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6088 kcal/mol

Physical Properties
Molecular Weight: 335.353 g/mol	logS: -6.21092	SlogP: 5.58742	Reactive groups: 0

Topological Properties
Globularity: 0.0218008	Sterimol/B1: 2.65854	Sterimol/B2: 2.83599	Sterimol/B3: 4.26122
Sterimol/B4: 5.46802	Sterimol/L: 17.1558

Surface and Volume Properties
Accessible surface: 546.335	Positive charged surface: 241.476	Negative charged surface: 304.859	Volume: 284.125
Hydrophobic surface: 400.673	Hydrophilic surface: 145.662

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.