MMsINC Database Search


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

MMsINC code: MMs02708549

Type: Neutral
Formula: C₈H₇NOS₂

SMILES:

s1c2c(nc1SCO)cccc2

InChI:

InChI=1/C8H7NOS2/c10-5-11-8-9-6-3-1-2-4-7(6)12-8/h1-4,10H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.398 kcal/mol

Physical Properties
Molecular Weight: 197.282 g/mol	logS: -3.19609	SlogP: 2.3382	Reactive groups: 0

Topological Properties
Globularity: 0.0206138	Sterimol/B1: 2.57749	Sterimol/B2: 2.70008	Sterimol/B3: 3.42473
Sterimol/B4: 4.3935	Sterimol/L: 12.2561

Surface and Volume Properties
Accessible surface: 371.564	Positive charged surface: 187.702	Negative charged surface: 183.862	Volume: 169.125
Hydrophobic surface: 232.646	Hydrophilic surface: 138.918

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.