MMsINC Database Search


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MMsINC code: MMs01673403

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₂S

SMILES:

Clc1ccc(SC)cc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F

InChI:

InChI=1/C16H12ClF3N2O2S/c1-25-8-2-3-10(17)9(6-8)16(24)21-7-13(23)22-12-5-4-11(18)14(19)15(12)20/h2-6H,7H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1319 kcal/mol

Physical Properties
Molecular Weight: 388.797 g/mol	logS: -6.16807	SlogP: 3.8477	Reactive groups: 0

Topological Properties
Globularity: 0.0132035	Sterimol/B1: 2.52611	Sterimol/B2: 2.55609	Sterimol/B3: 2.97334
Sterimol/B4: 8.59205	Sterimol/L: 17.1913

Surface and Volume Properties
Accessible surface: 592.238	Positive charged surface: 262.069	Negative charged surface: 330.169	Volume: 309.125
Hydrophobic surface: 468.633	Hydrophilic surface: 123.605

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.