MMsINC Database Search


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

MMsINC code: MMs01389763

Type: Neutral
Formula: C₁₆H₁₅N₃OS₂

SMILES:

s1c(CC)c(cc1C(=O)Nc1scc(n1)-c1ncccc1)C

InChI:

InChI=1/C16H15N3OS2/c1-3-13-10(2)8-14(22-13)15(20)19-16-18-12(9-21-16)11-6-4-5-7-17-11/h4-9H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5032 kcal/mol

Physical Properties
Molecular Weight: 329.448 g/mol	logS: -4.41438	SlogP: 4.38969	Reactive groups: 0

Topological Properties
Globularity: 0.0109312	Sterimol/B1: 2.09499	Sterimol/B2: 2.4331	Sterimol/B3: 3.51595
Sterimol/B4: 6.82698	Sterimol/L: 18.0398

Surface and Volume Properties
Accessible surface: 582.186	Positive charged surface: 331.721	Negative charged surface: 250.464	Volume: 301.25
Hydrophobic surface: 480.542	Hydrophilic surface: 101.644

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.