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MMsINC code: MMs00317419

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S₂

SMILES:

s1cccc1CC(=O)NCCCCCCNC(=O)Cc1sccc1

InChI:

InChI=1/C18H24N2O2S2/c21-17(13-15-7-5-11-23-15)19-9-3-1-2-4-10-20-18(22)14-16-8-6-12-24-16/h5-8,11-12H,1-4,9-10,13-14H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1882 kcal/mol

Physical Properties
Molecular Weight: 364.534 g/mol	logS: -4.01484	SlogP: 3.38754	Reactive groups: 0

Topological Properties
Globularity: 0.0180682	Sterimol/B1: 2.65067	Sterimol/B2: 2.7316	Sterimol/B3: 3.98781
Sterimol/B4: 4.46581	Sterimol/L: 24.9207

Surface and Volume Properties
Accessible surface: 710.1	Positive charged surface: 442.446	Negative charged surface: 267.654	Volume: 353.25
Hydrophobic surface: 620.722	Hydrophilic surface: 89.378

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.