MMsINC Database Search


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MMsINC code: MMs01493379

Type: Neutral
Formula: C₁₉H₂₀ClNO₅S

SMILES:

Clc1ccc(OCCOC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1

InChI:

InChI=1/C19H20ClNO5S/c20-16-5-7-17(8-6-16)25-13-14-26-19(22)15-3-9-18(10-4-15)27(23,24)21-11-1-2-12-21/h3-10H,1-2,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6971 kcal/mol

Physical Properties
Molecular Weight: 409.89 g/mol	logS: -4.81156	SlogP: 3.3603	Reactive groups: 0

Topological Properties
Globularity: 0.0524929	Sterimol/B1: 2.52775	Sterimol/B2: 3.36255	Sterimol/B3: 4.99005
Sterimol/B4: 8.29733	Sterimol/L: 18.947

Surface and Volume Properties
Accessible surface: 680.625	Positive charged surface: 387.72	Negative charged surface: 292.905	Volume: 359.5
Hydrophobic surface: 581.542	Hydrophilic surface: 99.083

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.