MMsINC Database Search


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MMsINC code: MMs00538394

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2F)CC(=O)NCCCO)cc1

InChI:

InChI=1/C18H20ClFN2O4S/c19-15-6-8-16(9-7-15)27(25,26)22(13-18(24)21-10-3-11-23)12-14-4-1-2-5-17(14)20/h1-2,4-9,23H,3,10-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6976 kcal/mol

Physical Properties
Molecular Weight: 414.885 g/mol	logS: -4.26741	SlogP: 2.435	Reactive groups: 0

Topological Properties
Globularity: 0.0587818	Sterimol/B1: 2.238	Sterimol/B2: 3.02766	Sterimol/B3: 4.3689
Sterimol/B4: 9.64415	Sterimol/L: 18.2413

Surface and Volume Properties
Accessible surface: 638.183	Positive charged surface: 359.945	Negative charged surface: 278.238	Volume: 356.25
Hydrophobic surface: 506.326	Hydrophilic surface: 131.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.