MMsINC Database Search


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MMsINC code: MMs00345068

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NCCCOC)ccc1OC

InChI:

InChI=1/C17H25ClN2O5S/c1-24-11-3-8-19-17(21)13-6-9-20(10-7-13)26(22,23)14-4-5-16(25-2)15(18)12-14/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.021 kcal/mol

Physical Properties
Molecular Weight: 404.915 g/mol	logS: -2.90895	SlogP: 1.902	Reactive groups: 0

Topological Properties
Globularity: 0.0805816	Sterimol/B1: 3.7626	Sterimol/B2: 5.17514	Sterimol/B3: 5.3828
Sterimol/B4: 7.27393	Sterimol/L: 17.612

Surface and Volume Properties
Accessible surface: 667.196	Positive charged surface: 465.996	Negative charged surface: 201.2	Volume: 360.375
Hydrophobic surface: 555.187	Hydrophilic surface: 112.009

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.