MMsINC Database Search


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MMsINC code: MMs01414660

Type: Neutral
Formula: C₂₀H₂₂ClNO₅S

SMILES:

Clc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2)cc1

InChI:

InChI=1/C20H22ClNO5S/c21-17-7-9-18(10-8-17)26-13-14-27-20(23)16-5-4-6-19(15-16)28(24,25)22-11-2-1-3-12-22/h4-10,15H,1-3,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3355 kcal/mol

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

Topological Properties
Globularity: 0.0679532	Sterimol/B1: 2.097	Sterimol/B2: 3.67028	Sterimol/B3: 5.64717
Sterimol/B4: 6.66134	Sterimol/L: 21.1282

Surface and Volume Properties
Accessible surface: 696.935	Positive charged surface: 400.361	Negative charged surface: 296.574	Volume: 373.125
Hydrophobic surface: 603.987	Hydrophilic surface: 92.948

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.