MMsINC Database Search


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MMsINC code: MMs00736859

Type: Ionized
Formula: C₁₅H₈NO₅S-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)NC1=O

InChI:

InChI=1/C15H9NO5S/c17-13-12(22-15(20)16-13)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(18)19/h1-7H,(H,18,19)(H,16,17,20)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1192 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -5.46726	SlogP: 1.634	Reactive groups: 0

Topological Properties
Globularity: 0.014363	Sterimol/B1: 2.90824	Sterimol/B2: 2.98457	Sterimol/B3: 4.03668
Sterimol/B4: 6.05467	Sterimol/L: 16.1389

Surface and Volume Properties
Accessible surface: 511.793	Positive charged surface: 215.444	Negative charged surface: 296.349	Volume: 262.75
Hydrophobic surface: 251.652	Hydrophilic surface: 260.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00736858
CHEMBRIDGE-ZINC02891497