MMsINC Database Search


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

MMsINC code: MMs03185561

Type: Ionized
Formula: C₉H₉NO₃S₂

SMILES:

s1c2c([n+](CC)c1S(=O)(=O)[O-])cccc2

InChI:

InChI=1/C9H9NO3S2/c1-2-10-7-5-3-4-6-8(7)14-9(10)15(11,12)13/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7816 kcal/mol

Physical Properties
Molecular Weight: 243.307 g/mol	logS: -2.99015	SlogP: 1.3792	Reactive groups: 0

Topological Properties
Globularity: 0.0801676	Sterimol/B1: 2.29755	Sterimol/B2: 2.33622	Sterimol/B3: 4.04972
Sterimol/B4: 6.90697	Sterimol/L: 11.32

Surface and Volume Properties
Accessible surface: 391.453	Positive charged surface: 176.337	Negative charged surface: 215.116	Volume: 195.875
Hydrophobic surface: 255.276	Hydrophilic surface: 136.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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:

Parent related molecule:

MMs03185560
PUBCHEM-ZINC04948310