MMsINC Database Search


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

MMsINC code: MMs02747182

Type: Neutral
Formula: C₉H₆N₂O₂S

SMILES:

S1\C(=C/c2ncccc2)\C(=O)NC1=O

InChI:

InChI=1/C9H6N2O2S/c12-8-7(14-9(13)11-8)5-6-3-1-2-4-10-6/h1-5H,(H,11,12,13)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6363 kcal/mol

Physical Properties
Molecular Weight: 206.225 g/mol	logS: -1.98544	SlogP: 1.4055	Reactive groups: 0

Topological Properties
Globularity: 3.46438e-07	Sterimol/B1: 2.18006	Sterimol/B2: 2.18994	Sterimol/B3: 3.30607
Sterimol/B4: 4.6339	Sterimol/L: 11.8222

Surface and Volume Properties
Accessible surface: 378.468	Positive charged surface: 199.295	Negative charged surface: 179.173	Volume: 174.625
Hydrophobic surface: 201.093	Hydrophilic surface: 177.375

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.