MMsINC Database Search


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

MMsINC code: MMs03381350

Type: Neutral
Formula: C₉H₉NO₂S₃

SMILES:

s1cccc1CNS(=O)(=O)c1sccc1

InChI:

InChI=1/C9H9NO2S3/c11-15(12,9-4-2-6-14-9)10-7-8-3-1-5-13-8/h1-6,10H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.73205 kcal/mol

Physical Properties
Molecular Weight: 259.374 g/mol	logS: -2.76244	SlogP: 2.5545	Reactive groups: 0

Topological Properties
Globularity: 0.0925159	Sterimol/B1: 2.31233	Sterimol/B2: 3.05773	Sterimol/B3: 4.19301
Sterimol/B4: 5.49771	Sterimol/L: 13.4998

Surface and Volume Properties
Accessible surface: 439.518	Positive charged surface: 170.748	Negative charged surface: 268.77	Volume: 210.5
Hydrophobic surface: 350.94	Hydrophilic surface: 88.578

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.