MMsINC Database Search


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MMsINC code: MMs02306353

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C13H12N2O4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4737 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.99745	SlogP: 0.4331	Reactive groups: 0

Topological Properties
Globularity: 0.368935	Sterimol/B1: 2.49066	Sterimol/B2: 4.12004	Sterimol/B3: 5.28466
Sterimol/B4: 7.41676	Sterimol/L: 11.2452

Surface and Volume Properties
Accessible surface: 454.088	Positive charged surface: 218.069	Negative charged surface: 236.019	Volume: 248.5
Hydrophobic surface: 254.791	Hydrophilic surface: 199.297

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02306352
NCID-ZINC01670309