MMsINC Database Search


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

MMsINC code: MMs00011836

Type: Neutral
Formula: C₁₀H₈N₂O₂S₂

SMILES:

S(Sc1[n+]([O-])cccc1)c1[n+]([O-])cccc1

InChI:

InChI=1/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6053 kcal/mol

Physical Properties
Molecular Weight: 252.318 g/mol	logS: -4.10676	SlogP: 1.7528	Reactive groups: 1

Topological Properties
Globularity: 0.0599666	Sterimol/B1: 2.4002	Sterimol/B2: 2.51178	Sterimol/B3: 3.98968
Sterimol/B4: 5.77497	Sterimol/L: 12.5317

Surface and Volume Properties
Accessible surface: 416.462	Positive charged surface: 166.84	Negative charged surface: 249.623	Volume: 213.625
Hydrophobic surface: 362.877	Hydrophilic surface: 53.585

Pharmacophoric Properties
Hydrogen bond donors: 0	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.