MMsINC Database Search


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MMsINC code: MMs00053977

Type: Neutral
Formula: C₂₂H₁₅ClF₃N₅OS

SMILES:

Clc1ncc(cc1)-c1nnc(SCC(=O)Nc2ccccc2)n1-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C22H15ClF3N5OS/c23-18-10-9-14(12-27-18)20-29-30-21(33-13-19(32)28-16-6-2-1-3-7-16)31(20)17-8-4-5-15(11-17)22(24,25)26/h1-12H,13H2,(H,28,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.724 kcal/mol

Physical Properties
Molecular Weight: 489.909 g/mol	logS: -8.85044	SlogP: 6.0438	Reactive groups: 0

Topological Properties
Globularity: 0.0345605	Sterimol/B1: 3.82031	Sterimol/B2: 4.30828	Sterimol/B3: 6.02177
Sterimol/B4: 6.2377	Sterimol/L: 21.3241

Surface and Volume Properties
Accessible surface: 723.967	Positive charged surface: 319.007	Negative charged surface: 404.96	Volume: 401.75
Hydrophobic surface: 490.646	Hydrophilic surface: 233.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.