MMsINC Database Search


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MMsINC code: MMs01396475

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C21H25ClN2O4S/c1-28-18-8-5-16(6-9-18)11-12-23-21(25)17-7-10-19(22)20(15-17)29(26,27)24-13-3-2-4-14-24/h5-10,15H,2-4,11-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0515 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -4.81276	SlogP: 3.49567	Reactive groups: 0

Topological Properties
Globularity: 0.0292971	Sterimol/B1: 2.89688	Sterimol/B2: 3.06435	Sterimol/B3: 4.34253
Sterimol/B4: 6.89037	Sterimol/L: 22.2259

Surface and Volume Properties
Accessible surface: 700.569	Positive charged surface: 441.498	Negative charged surface: 259.072	Volume: 393.5
Hydrophobic surface: 592.632	Hydrophilic surface: 107.937

Pharmacophoric Properties
Hydrogen bond donors: 1	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.