MMsINC Database Search


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MMsINC code: MMs02774738

Type: Neutral
Formula: C₁₅H₉ClF₃N₃S

SMILES:

Clc1ccc(cc1Nc1scc(n1)-c1ncccc1)C(F)(F)F

InChI:

InChI=1/C15H9ClF3N3S/c16-10-5-4-9(15(17,18)19)7-12(10)21-14-22-13(8-23-14)11-3-1-2-6-20-11/h1-8H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6004 kcal/mol

Physical Properties
Molecular Weight: 355.771 g/mol	logS: -5.37325	SlogP: 5.9324	Reactive groups: 0

Topological Properties
Globularity: 0.0182873	Sterimol/B1: 2.44352	Sterimol/B2: 3.42812	Sterimol/B3: 4.60257
Sterimol/B4: 5.36387	Sterimol/L: 16.3462

Surface and Volume Properties
Accessible surface: 532.715	Positive charged surface: 216.91	Negative charged surface: 315.804	Volume: 281.25
Hydrophobic surface: 387.395	Hydrophilic surface: 145.32

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.