MMsINC Database Search


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MMsINC code: MMs00255789

Type: Ionized
Formula: C₈H₁₀N₂O₄S

SMILES:

S(=O)(=O)([O-])CC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C8H10N2O4S/c9-8(11)7-2-1-3-10(6-7)4-5-15(12,13)14/h1-3,6H,4-5H2,(H2-,9,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.98287 kcal/mol

Physical Properties
Molecular Weight: 230.244 g/mol	logS: -0.34055	SlogP: -1.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0511464	Sterimol/B1: 2.54224	Sterimol/B2: 2.96404	Sterimol/B3: 3.18317
Sterimol/B4: 6.27363	Sterimol/L: 12.9492

Surface and Volume Properties
Accessible surface: 404.746	Positive charged surface: 217.975	Negative charged surface: 186.772	Volume: 187.75
Hydrophobic surface: 152.722	Hydrophilic surface: 252.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00255788
ASINEX-ZINC01695849