MMsINC Database Search


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MMsINC code: MMs01310730

Type: Neutral
Formula: C₁₉H₁₉ClF₃N₃O₅S

SMILES:

Clc1cc(cnc1NCCOC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(F)(F)F

InChI:

InChI=1/C19H19ClF3N3O5S/c20-16-11-14(19(21,22)23)12-25-17(16)24-5-8-31-18(27)13-1-3-15(4-2-13)32(28,29)26-6-9-30-10-7-26/h1-4,11-12H,5-10H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1583 kcal/mol

Physical Properties
Molecular Weight: 493.89 g/mol	logS: -4.40641	SlogP: 3.3551	Reactive groups: 0

Topological Properties
Globularity: 0.0381575	Sterimol/B1: 2.82796	Sterimol/B2: 4.08806	Sterimol/B3: 4.5154
Sterimol/B4: 8.379	Sterimol/L: 20.1312

Surface and Volume Properties
Accessible surface: 723.174	Positive charged surface: 396.799	Negative charged surface: 326.375	Volume: 394.25
Hydrophobic surface: 492.816	Hydrophilic surface: 230.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.