MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00528702

Type: Ionized
Formula: C₁₆H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C16H13NO5S/c1-10-15(16(18)19)13-9-11(7-8-14(13)22-10)17-23(20,21)12-5-3-2-4-6-12/h2-9,17H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5694 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -5.03529	SlogP: 1.90552	Reactive groups: 0

Topological Properties
Globularity: 0.209374	Sterimol/B1: 3.80251	Sterimol/B2: 4.36052	Sterimol/B3: 5.08235
Sterimol/B4: 5.23934	Sterimol/L: 13.2507

Surface and Volume Properties
Accessible surface: 518.242	Positive charged surface: 245.388	Negative charged surface: 268.518	Volume: 284.375
Hydrophobic surface: 342.633	Hydrophilic surface: 175.609

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:

MMs00528701
CHEMBLOCK-ZINC01744438