MMsINC Database Search


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MMsINC code: MMs00521794

Type: Neutral
Formula: C₁₆H₁₁ClFN₃OS

SMILES:

Clc1ccc(cc1)C(=O)c1sc(nc1N)Nc1cc(F)ccc1

InChI:

InChI=1/C16H11ClFN3OS/c17-10-6-4-9(5-7-10)13(22)14-15(19)21-16(23-14)20-12-3-1-2-11(18)8-12/h1-8H,19H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4122 kcal/mol

Physical Properties
Molecular Weight: 347.801 g/mol	logS: -5.76371	SlogP: 4.4924	Reactive groups: 0

Topological Properties
Globularity: 0.0227486	Sterimol/B1: 2.097	Sterimol/B2: 3.50491	Sterimol/B3: 4.15986
Sterimol/B4: 5.25288	Sterimol/L: 17.5546

Surface and Volume Properties
Accessible surface: 547.807	Positive charged surface: 251.671	Negative charged surface: 296.136	Volume: 290.25
Hydrophobic surface: 420.648	Hydrophilic surface: 127.159

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.