MMsINC Database Search


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MMsINC code: MMs01627531

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COc2ccccc2F)cc1

InChI:

InChI=1/C18H18ClFN2O4S/c19-14-5-7-15(8-6-14)27(24,25)22-11-9-21(10-12-22)18(23)13-26-17-4-2-1-3-16(17)20/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6047 kcal/mol

Physical Properties
Molecular Weight: 412.869 g/mol	logS: -4.38785	SlogP: 2.391	Reactive groups: 0

Topological Properties
Globularity: 0.0651683	Sterimol/B1: 3.10867	Sterimol/B2: 3.86612	Sterimol/B3: 4.85847
Sterimol/B4: 6.62141	Sterimol/L: 18.9711

Surface and Volume Properties
Accessible surface: 636.439	Positive charged surface: 321.146	Negative charged surface: 315.293	Volume: 346.5
Hydrophobic surface: 543.847	Hydrophilic surface: 92.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.