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MMsINC code: MMs03120344

Type: Ionized
Formula: C₁₂H₉NO₄S-2

SMILES:

S(C(CC(=O)[O-])C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO4S/c14-11(15)5-9(12(16)17)18-10-6-13-8-4-2-1-3-7(8)10/h1-4,6,9,13H,5H2,(H,14,15)(H,16,17)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4701 kcal/mol

Physical Properties
Molecular Weight: 263.273 g/mol	logS: -3.09068	SlogP: -0.4815	Reactive groups: 0

Topological Properties
Globularity: 0.048832	Sterimol/B1: 3.01642	Sterimol/B2: 3.29895	Sterimol/B3: 3.92557
Sterimol/B4: 5.73497	Sterimol/L: 13.8536

Surface and Volume Properties
Accessible surface: 439.639	Positive charged surface: 192.403	Negative charged surface: 243.998	Volume: 224.625
Hydrophobic surface: 213.003	Hydrophilic surface: 226.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03120343
PUBCHEM-ZINC04419387