MMsINC Database Search


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

MMsINC code: MMs02351407

Type: Neutral
Formula: C₉H₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1c2c([n+]([O-])cc1)cccc2

InChI:

InChI=1/C9H8N2O3S/c10-15(13,14)9-5-6-11(12)8-4-2-1-3-7(8)9/h1-6H,(H2,10,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0885 kcal/mol

Physical Properties
Molecular Weight: 224.24 g/mol	logS: -2.53332	SlogP: 0.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0727999	Sterimol/B1: 2.56303	Sterimol/B2: 3.19173	Sterimol/B3: 3.20699
Sterimol/B4: 7.36785	Sterimol/L: 10.3815

Surface and Volume Properties
Accessible surface: 375.784	Positive charged surface: 161.397	Negative charged surface: 209.709	Volume: 182.5
Hydrophobic surface: 214.476	Hydrophilic surface: 161.308

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

MMs02351408
NCID-ZINC01727933