MMsINC Database Search


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MMsINC code: MMs01441279

Type: Neutral
Formula: C₂₀H₂₂ClNO₅S

SMILES:

Clc1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9293 kcal/mol

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

Topological Properties
Globularity: 0.0413606	Sterimol/B1: 3.70515	Sterimol/B2: 4.05277	Sterimol/B3: 4.84135
Sterimol/B4: 6.78647	Sterimol/L: 18.8345

Surface and Volume Properties
Accessible surface: 693.826	Positive charged surface: 402.167	Negative charged surface: 291.659	Volume: 373.375
Hydrophobic surface: 601.779	Hydrophilic surface: 92.047

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.