MMsINC Database Search


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MMsINC code: MMs01713479

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S₂

SMILES:

S(CCCNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3364 kcal/mol

Physical Properties
Molecular Weight: 406.571 g/mol	logS: -5.1165	SlogP: 3.6293	Reactive groups: 0

Topological Properties
Globularity: 0.0235103	Sterimol/B1: 2.44869	Sterimol/B2: 2.56353	Sterimol/B3: 5.22242
Sterimol/B4: 6.84283	Sterimol/L: 22.8852

Surface and Volume Properties
Accessible surface: 701.339	Positive charged surface: 408.641	Negative charged surface: 292.698	Volume: 388.375
Hydrophobic surface: 528.953	Hydrophilic surface: 172.386

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.