MMsINC Database Search


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MMsINC code: MMs03293816

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S₂

SMILES:

s1cccc1C(=O)NCCCCCCCCCCNC(=O)c1sccc1

InChI:

InChI=1/C20H28N2O2S2/c23-19(17-11-9-15-25-17)21-13-7-5-3-1-2-4-6-8-14-22-20(24)18-12-10-16-26-18/h9-12,15-16H,1-8,13-14H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.225 kcal/mol

Physical Properties
Molecular Weight: 392.588 g/mol	logS: -5.95278	SlogP: 5.0902	Reactive groups: 0

Topological Properties
Globularity: 0.0058064	Sterimol/B1: 2.37388	Sterimol/B2: 2.37733	Sterimol/B3: 3.61389
Sterimol/B4: 4.23187	Sterimol/L: 28.1034

Surface and Volume Properties
Accessible surface: 759.342	Positive charged surface: 455.131	Negative charged surface: 304.211	Volume: 388.375
Hydrophobic surface: 666.666	Hydrophilic surface: 92.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.