MMsINC Database Search


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

MMsINC code: MMs00264013

Type: Neutral
Formula: C₁₅H₁₃NOS₂

SMILES:

s1c2c(nc1SCCOc1ccccc1)cccc2

InChI:

InChI=1/C15H13NOS2/c1-2-6-12(7-3-1)17-10-11-18-15-16-13-8-4-5-9-14(13)19-15/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.294 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -5.53785	SlogP: 4.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0040499	Sterimol/B1: 2.37382	Sterimol/B2: 2.37728	Sterimol/B3: 3.77671
Sterimol/B4: 4.08026	Sterimol/L: 18.7121

Surface and Volume Properties
Accessible surface: 531.356	Positive charged surface: 271.599	Negative charged surface: 259.757	Volume: 268.5
Hydrophobic surface: 450.58	Hydrophilic surface: 80.776

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.