MMsINC Database Search


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MMsINC code: MMs00960816

Type: Ionized
Formula: C₁₂H₁₁N₂O₅S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1c(noc1C)C

InChI:

InChI=1/C12H12N2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-4-9(6-10)12(15)16/h3-6,14H,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6739 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -2.5497	SlogP: 0.45574	Reactive groups: 0

Topological Properties
Globularity: 0.319089	Sterimol/B1: 3.3751	Sterimol/B2: 3.94128	Sterimol/B3: 4.15027
Sterimol/B4: 6.54719	Sterimol/L: 11.5196

Surface and Volume Properties
Accessible surface: 457.639	Positive charged surface: 197.26	Negative charged surface: 260.379	Volume: 245
Hydrophobic surface: 269.363	Hydrophilic surface: 188.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00960815
CHEMDIV-ZINC04884319