MMsINC Database Search


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MMsINC code: MMs02196936

Type: Neutral
Formula: C₁₆H₉ClF₂N₂OS

SMILES:

Clc1ccc(cc1)-c1nc(sc1)NC(=O)c1cc(F)c(F)cc1

InChI:

InChI=1/C16H9ClF2N2OS/c17-11-4-1-9(2-5-11)14-8-23-16(20-14)21-15(22)10-3-6-12(18)13(19)7-10/h1-8H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2191 kcal/mol

Physical Properties
Molecular Weight: 350.776 g/mol	logS: -6.54567	SlogP: 4.994	Reactive groups: 0

Topological Properties
Globularity: 2.44404e-07	Sterimol/B1: 2.18345	Sterimol/B2: 2.18655	Sterimol/B3: 3.25287
Sterimol/B4: 5.86188	Sterimol/L: 18.6651

Surface and Volume Properties
Accessible surface: 547.805	Positive charged surface: 211.372	Negative charged surface: 336.433	Volume: 284.75
Hydrophobic surface: 488.251	Hydrophilic surface: 59.554

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.