MMsINC Database Search


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MMsINC code: MMs00255827

Type: Ionized
Formula: C₁₂H₁₅NO₃S₂

SMILES:

s1c2c([n+](CCCCS(=O)(=O)[O-])c1C)cccc2

InChI:

InChI=1/C12H15NO3S2/c1-10-13(8-4-5-9-18(14,15)16)11-6-2-3-7-12(11)17-10/h2-3,6-7H,4-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2704 kcal/mol

Physical Properties
Molecular Weight: 285.388 g/mol	logS: -2.42751	SlogP: 2.08902	Reactive groups: 0

Topological Properties
Globularity: 0.0648466	Sterimol/B1: 2.34723	Sterimol/B2: 3.13228	Sterimol/B3: 3.16703
Sterimol/B4: 8.10734	Sterimol/L: 14.5242

Surface and Volume Properties
Accessible surface: 490.219	Positive charged surface: 240.43	Negative charged surface: 249.789	Volume: 249.75
Hydrophobic surface: 360.935	Hydrophilic surface: 129.284

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:

MMs00255826
ASINEX-ZINC01703108