MMsINC Database Search


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

MMsINC code: MMs03209983

Type: Neutral
Formula: C₉H₁₂N₂OS₂

SMILES:

S(SCCNC(=O)C)c1ncccc1

InChI:

InChI=1/C9H12N2OS2/c1-8(12)10-6-7-13-14-9-4-2-3-5-11-9/h2-5H,6-7H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0764 kcal/mol

Physical Properties
Molecular Weight: 228.34 g/mol	logS: -2.74313	SlogP: 1.958	Reactive groups: 1

Topological Properties
Globularity: 0.0432346	Sterimol/B1: 3.10447	Sterimol/B2: 3.15371	Sterimol/B3: 3.70653
Sterimol/B4: 5.47467	Sterimol/L: 14.5587

Surface and Volume Properties
Accessible surface: 449.444	Positive charged surface: 261.476	Negative charged surface: 187.967	Volume: 209.125
Hydrophobic surface: 340.949	Hydrophilic surface: 108.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.