MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01317403

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H24N2O2S2/c1-4-22-14-8-9-15-16(10-14)24-18(19-15)23-11-17(21)20-12(2)6-5-7-13(20)3/h8-10,12-13H,4-7,11H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.795 kcal/mol

Physical Properties
Molecular Weight: 364.534 g/mol	logS: -5.54587	SlogP: 4.5766	Reactive groups: 0

Topological Properties
Globularity: 0.0174446	Sterimol/B1: 3.09236	Sterimol/B2: 3.19518	Sterimol/B3: 3.87462
Sterimol/B4: 6.00227	Sterimol/L: 19.6029

Surface and Volume Properties
Accessible surface: 622.476	Positive charged surface: 400.385	Negative charged surface: 222.091	Volume: 340.625
Hydrophobic surface: 488.865	Hydrophilic surface: 133.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.