MMsINC Database Search


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

MMsINC code: MMs01522071

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S₂

SMILES:

s1c2ncnc(SCC(=O)Nc3ccc(OCC)cc3)c2cc1

InChI:

InChI=1/C16H15N3O2S2/c1-2-21-12-5-3-11(4-6-12)19-14(20)9-23-16-13-7-8-22-15(13)17-10-18-16/h3-8,10H,2,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9498 kcal/mol

Physical Properties
Molecular Weight: 345.447 g/mol	logS: -6.25935	SlogP: 3.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0114044	Sterimol/B1: 2.67268	Sterimol/B2: 3.02272	Sterimol/B3: 3.96076
Sterimol/B4: 5.4672	Sterimol/L: 20.9313

Surface and Volume Properties
Accessible surface: 601.424	Positive charged surface: 351.006	Negative charged surface: 245.56	Volume: 307.75
Hydrophobic surface: 426.688	Hydrophilic surface: 174.736

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.