MMsINC Database Search


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MMsINC code: MMs00078834

Type: Ionized
Formula: C₁₁H₁₂NO₄S-

SMILES:

S1CC(NC1c1cc(OC)c(O)cc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO4S/c1-16-9-4-6(2-3-8(9)13)10-12-7(5-17-10)11(14)15/h2-4,7,10,12-13H,5H2,1H3,(H,14,15)/p-1/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2701 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -2.09155	SlogP: -0.0502	Reactive groups: 0

Topological Properties
Globularity: 0.0914559	Sterimol/B1: 2.42461	Sterimol/B2: 3.25283	Sterimol/B3: 3.6656
Sterimol/B4: 7.55629	Sterimol/L: 12.2315

Surface and Volume Properties
Accessible surface: 426.037	Positive charged surface: 251.96	Negative charged surface: 174.077	Volume: 221
Hydrophobic surface: 249.129	Hydrophilic surface: 176.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00078833
ASINEX-ZINC00123706