MMsINC Database Search


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MMsINC code: MMs01423276

Type: Ionized
Formula: C₁₀H₉NO₆S-2

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C10H11NO6S/c1-6(9(12)13)11-18(16,17)8-4-2-3-7(5-8)10(14)15/h2-6,11H,1H3,(H,12,13)(H,14,15)/p-2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.083 kcal/mol

Physical Properties
Molecular Weight: 271.249 g/mol	logS: -2.03621	SlogP: -2.5332	Reactive groups: 0

Topological Properties
Globularity: 0.217631	Sterimol/B1: 2.33253	Sterimol/B2: 3.69048	Sterimol/B3: 4.88845
Sterimol/B4: 6.3805	Sterimol/L: 12.9502

Surface and Volume Properties
Accessible surface: 426.683	Positive charged surface: 170.861	Negative charged surface: 255.822	Volume: 215.75
Hydrophobic surface: 162.764	Hydrophilic surface: 263.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs01423275
ENAMINE-ZINC03406766