MMsINC Database Search


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MMsINC code: MMs01442035

Type: Neutral
Formula: C₂₁H₂₄ClNO₅S

SMILES:

Clc1ccc(OCCOC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1

InChI:

InChI=1/C21H24ClNO5S/c22-18-7-9-19(10-8-18)27-15-16-28-21(24)17-5-11-20(12-6-17)29(25,26)23-13-3-1-2-4-14-23/h5-12H,1-4,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5855 kcal/mol

Physical Properties
Molecular Weight: 437.944 g/mol	logS: -5.2151	SlogP: 4.1405	Reactive groups: 0

Topological Properties
Globularity: 0.034039	Sterimol/B1: 2.50969	Sterimol/B2: 3.09595	Sterimol/B3: 4.49402
Sterimol/B4: 8.90051	Sterimol/L: 20.737

Surface and Volume Properties
Accessible surface: 706.748	Positive charged surface: 404.539	Negative charged surface: 302.209	Volume: 390.875
Hydrophobic surface: 619.475	Hydrophilic surface: 87.273

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.