MMsINC Database Search


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

MMsINC code: MMs02540791

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)NCc1nc(sc1)-c1cccnc1)CC

InChI:

InChI=1/C15H15N3O2S3/c1-2-13-5-6-14(22-13)23(19,20)17-9-12-10-21-15(18-12)11-4-3-7-16-8-11/h3-8,10,17H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5707 kcal/mol

Physical Properties
Molecular Weight: 365.502 g/mol	logS: -3.921	SlogP: 3.57387	Reactive groups: 0

Topological Properties
Globularity: 0.0466997	Sterimol/B1: 2.14631	Sterimol/B2: 4.40131	Sterimol/B3: 4.45124
Sterimol/B4: 5.27687	Sterimol/L: 19.5109

Surface and Volume Properties
Accessible surface: 602.093	Positive charged surface: 339.41	Negative charged surface: 262.683	Volume: 314.125
Hydrophobic surface: 460.385	Hydrophilic surface: 141.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.