MMsINC Database Search


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MMsINC code: MMs01349094

Type: Ionized
Formula: C₁₃H₁₀NO₅S-

SMILES:

S(=O)(=O)(Nc1cc(C(=O)[O-])c(O)cc1)c1ccccc1

InChI:

InChI=1/C13H11NO5S/c15-12-7-6-9(8-11(12)13(16)17)14-20(18,19)10-4-2-1-3-5-10/h1-8,14-15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.75265 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -2.91462	SlogP: 0.5565	Reactive groups: 0

Topological Properties
Globularity: 0.292875	Sterimol/B1: 2.51158	Sterimol/B2: 3.35862	Sterimol/B3: 4.8781
Sterimol/B4: 6.82715	Sterimol/L: 10.9915

Surface and Volume Properties
Accessible surface: 448.273	Positive charged surface: 200.397	Negative charged surface: 247.876	Volume: 242.125
Hydrophobic surface: 250.728	Hydrophilic surface: 197.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01349093
ENAMINE-ZINC03283043