MMsINC Database Search


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MMsINC code: MMs02141794

Type: Ionized
Formula: C₁₁H₉NO₅S-2

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C11H11NO5S/c13-9(5-18-6-10(14)15)12-8-3-1-2-7(4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6783 kcal/mol

Physical Properties
Molecular Weight: 267.261 g/mol	logS: -3.06499	SlogP: -1.5283	Reactive groups: 0

Topological Properties
Globularity: 0.0174965	Sterimol/B1: 2.54074	Sterimol/B2: 2.7629	Sterimol/B3: 3.33793
Sterimol/B4: 6.38019	Sterimol/L: 15.7554

Surface and Volume Properties
Accessible surface: 474.798	Positive charged surface: 199.614	Negative charged surface: 275.183	Volume: 225.125
Hydrophobic surface: 217.108	Hydrophilic surface: 257.69

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

MMs02141793
MAYBRIDGE-ZINC00151381