MMsINC Database Search


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

MMsINC code: MMs01277324

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S₂

SMILES:

s1c2c(nc1SCCCC(=O)Nc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H18N2O2S2/c1-22-14-10-8-13(9-11-14)19-17(21)7-4-12-23-18-20-15-5-2-3-6-16(15)24-18/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6195 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -5.82363	SlogP: 4.8159	Reactive groups: 0

Topological Properties
Globularity: 0.00819286	Sterimol/B1: 2.52181	Sterimol/B2: 3.03549	Sterimol/B3: 3.88863
Sterimol/B4: 3.98187	Sterimol/L: 23.3146

Surface and Volume Properties
Accessible surface: 641.823	Positive charged surface: 385.391	Negative charged surface: 256.432	Volume: 329.75
Hydrophobic surface: 515.612	Hydrophilic surface: 126.211

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.