MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01260396

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₅S₂

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C)cc1

InChI:

InChI=1/C20H24ClN3O5S2/c1-23(30(26,27)18-9-5-16(21)6-10-18)15-20(25)22-17-7-11-19(12-8-17)31(28,29)24-13-3-2-4-14-24/h5-12H,2-4,13-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0473 kcal/mol

Physical Properties
Molecular Weight: 486.013 g/mol	logS: -4.69687	SlogP: 2.7738	Reactive groups: 0

Topological Properties
Globularity: 0.0508354	Sterimol/B1: 2.15198	Sterimol/B2: 3.69528	Sterimol/B3: 4.87803
Sterimol/B4: 6.81376	Sterimol/L: 22.5416

Surface and Volume Properties
Accessible surface: 726.95	Positive charged surface: 410.749	Negative charged surface: 316.202	Volume: 414.875
Hydrophobic surface: 584.518	Hydrophilic surface: 142.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.