MMsINC Database Search


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MMsINC code: MMs01414659

Type: Neutral
Formula: C₂₀H₂₂ClNO₅S

SMILES:

Clc1ccccc1OCCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1

InChI:

InChI=1/C20H22ClNO5S/c21-18-9-2-3-10-19(18)26-13-14-27-20(23)16-7-6-8-17(15-16)28(24,25)22-11-4-1-5-12-22/h2-3,6-10,15H,1,4-5,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0084 kcal/mol

Physical Properties
Molecular Weight: 423.917 g/mol	logS: -5.01333	SlogP: 3.7504	Reactive groups: 0

Topological Properties
Globularity: 0.0372495	Sterimol/B1: 2.29829	Sterimol/B2: 3.98257	Sterimol/B3: 5.03362
Sterimol/B4: 5.58441	Sterimol/L: 20.8625

Surface and Volume Properties
Accessible surface: 691.313	Positive charged surface: 401.401	Negative charged surface: 289.912	Volume: 373.75
Hydrophobic surface: 600.13	Hydrophilic surface: 91.183

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.