MMsINC Database Search


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MMsINC code: MMs03617656

Type: Ionized
Formula: C₁₂H₉N₂O₆S-

SMILES:

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

InChI:

InChI=1/C12H10N2O6S/c1-7-6-14(12(18)13-10(7)15)21(19,20)9-5-3-2-4-8(9)11(16)17/h2-6H,1H3,(H,16,17)(H,13,15,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.87004 kcal/mol

Physical Properties
Molecular Weight: 309.278 g/mol	logS: -2.60081	SlogP: -0.8056	Reactive groups: 0

Topological Properties
Globularity: 0.266945	Sterimol/B1: 2.32214	Sterimol/B2: 3.65498	Sterimol/B3: 5.11314
Sterimol/B4: 6.62343	Sterimol/L: 12.2748

Surface and Volume Properties
Accessible surface: 467.924	Positive charged surface: 205.796	Negative charged surface: 262.128	Volume: 243.875
Hydrophobic surface: 230.307	Hydrophilic surface: 237.617

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

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Parent related molecule:

MMs03617655
PUBCHEM-ZINC06218755