MMsINC Database Search


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

MMsINC code: MMs03249442

Type: Neutral
Formula: C₁₅H₁₃NS₃

SMILES:

s1c2c(nc1SC(Sc1ccccc1)C)cccc2

InChI:

InChI=1/C15H13NS3/c1-11(17-12-7-3-2-4-8-12)18-15-16-13-9-5-6-10-14(13)19-15/h2-11H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9174 kcal/mol

Physical Properties
Molecular Weight: 303.474 g/mol	logS: -6.71681	SlogP: 5.5267	Reactive groups: 0

Topological Properties
Globularity: 0.0624146	Sterimol/B1: 2.19683	Sterimol/B2: 3.58664	Sterimol/B3: 3.91272
Sterimol/B4: 7.69605	Sterimol/L: 14.6655

Surface and Volume Properties
Accessible surface: 516.468	Positive charged surface: 250.965	Negative charged surface: 265.504	Volume: 275.625
Hydrophobic surface: 404.632	Hydrophilic surface: 111.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.