MMsINC Database Search


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MMsINC code: MMs01042912

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCC1CCC(CC1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C20H26N2O3S2/c1-22(15-17-6-3-2-4-7-17)20(23)18-11-9-16(10-12-18)14-21-27(24,25)19-8-5-13-26-19/h2-8,13,16,18,21H,9-12,14-15H2,1H3/t16-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.099 kcal/mol

Physical Properties
Molecular Weight: 406.571 g/mol	logS: -3.81108	SlogP: 3.7578	Reactive groups: 0

Topological Properties
Globularity: 0.0822777	Sterimol/B1: 2.45875	Sterimol/B2: 3.73529	Sterimol/B3: 5.50416
Sterimol/B4: 5.61219	Sterimol/L: 18.3723

Surface and Volume Properties
Accessible surface: 664.485	Positive charged surface: 389.927	Negative charged surface: 274.558	Volume: 378.75
Hydrophobic surface: 560.328	Hydrophilic surface: 104.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.