MMsINC Database Search


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MMsINC code: MMs03381906

Type: Ionized
Formula: C₁₁H₇N₂O₆S-

SMILES:

S(=O)(=O)(N1C=CC(=O)NC1=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H8N2O6S/c14-9-5-6-13(11(17)12-9)20(18,19)8-4-2-1-3-7(8)10(15)16/h1-6H,(H,15,16)(H,12,14,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.9522 kcal/mol

Physical Properties
Molecular Weight: 295.251 g/mol	logS: -2.58386	SlogP: -1.1957	Reactive groups: 0

Topological Properties
Globularity: 0.135245	Sterimol/B1: 2.70975	Sterimol/B2: 3.15019	Sterimol/B3: 3.95194
Sterimol/B4: 6.4303	Sterimol/L: 12.7189

Surface and Volume Properties
Accessible surface: 444.206	Positive charged surface: 184.605	Negative charged surface: 259.601	Volume: 225.75
Hydrophobic surface: 206.216	Hydrophilic surface: 237.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03381905
PUBCHEM-ZINC05771797