MMsINC Database Search


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MMsINC code: MMs03626810

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1C

InChI:

InChI=1/C20H25ClN2O4S/c1-14(2)11-23-28(25,26)18-8-9-19(15(3)10-18)27-13-20(24)22-12-16-4-6-17(21)7-5-16/h4-10,14,23H,11-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5893 kcal/mol

Physical Properties
Molecular Weight: 424.949 g/mol	logS: -4.83922	SlogP: 3.54432	Reactive groups: 0

Topological Properties
Globularity: 0.0542602	Sterimol/B1: 2.36241	Sterimol/B2: 2.47266	Sterimol/B3: 5.94507
Sterimol/B4: 9.16172	Sterimol/L: 20.1992

Surface and Volume Properties
Accessible surface: 732.613	Positive charged surface: 409.417	Negative charged surface: 323.196	Volume: 389.125
Hydrophobic surface: 559.458	Hydrophilic surface: 173.155

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.