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MMsINC code: MMs01865600

Type: Ionized
Formula: C₁₂H₈N₂O₆S-2

SMILES:

S1C(Nc2ccccc2C(=O)[O-])C(=O)N(CC(=O)[O-])C1=O

InChI:

InChI=1/C12H10N2O6S/c15-8(16)5-14-10(17)9(21-12(14)20)13-7-4-2-1-3-6(7)11(18)19/h1-4,9,13H,5H2,(H,15,16)(H,18,19)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4307 kcal/mol

Physical Properties
Molecular Weight: 308.27 g/mol	logS: -3.19878	SlogP: -1.7666	Reactive groups: 0

Topological Properties
Globularity: 0.112645	Sterimol/B1: 3.3605	Sterimol/B2: 3.75216	Sterimol/B3: 4.73494
Sterimol/B4: 5.9337	Sterimol/L: 13.6371

Surface and Volume Properties
Accessible surface: 476.078	Positive charged surface: 188.877	Negative charged surface: 287.201	Volume: 242.5
Hydrophobic surface: 195.056	Hydrophilic surface: 281.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01865599
IBS-ZINC02441455