MMsINC Database Search


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MMsINC code: MMs02750106

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N(CCC)CCC)cc1)c1ccccc1

InChI:

InChI=1/C20H26N2O3S2/c1-3-14-22(15-4-2)27(24,25)19-12-10-17(11-13-19)21-20(23)16-26-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1523 kcal/mol

Physical Properties
Molecular Weight: 406.571 g/mol	logS: -5.37423	SlogP: 4.2281	Reactive groups: 0

Topological Properties
Globularity: 0.0403339	Sterimol/B1: 2.05576	Sterimol/B2: 2.7039	Sterimol/B3: 5.56551
Sterimol/B4: 8.63209	Sterimol/L: 20.6732

Surface and Volume Properties
Accessible surface: 699.206	Positive charged surface: 410.381	Negative charged surface: 288.826	Volume: 387.25
Hydrophobic surface: 525.37	Hydrophilic surface: 173.836

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.