MMsINC Database Search


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MMsINC code: MMs00408605

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)N2CCOCC2)ccc1OCC

InChI:

InChI=1/C18H25ClN2O5S/c1-2-26-17-6-5-15(12-16(17)19)27(23,24)21-7-3-4-14(13-21)18(22)20-8-10-25-11-9-20/h5-6,12,14H,2-4,7-11,13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8148 kcal/mol

Physical Properties
Molecular Weight: 416.926 g/mol	logS: -3.07724	SlogP: 1.9982	Reactive groups: 0

Topological Properties
Globularity: 0.0471689	Sterimol/B1: 2.73309	Sterimol/B2: 2.79148	Sterimol/B3: 5.05146
Sterimol/B4: 6.57444	Sterimol/L: 19.0855

Surface and Volume Properties
Accessible surface: 653.687	Positive charged surface: 426.873	Negative charged surface: 226.814	Volume: 367.125
Hydrophobic surface: 535.941	Hydrophilic surface: 117.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.