MMsINC Database Search


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MMsINC code: MMs00269995

Type: Ionized
Formula: C₁₃H₁₀N₂O₆S-2

SMILES:

S1C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(CCC(=O)[O-])C1=O

InChI:

InChI=1/C13H12N2O6S/c16-9(17)4-5-15-11(18)10(22-13(15)21)14-8-3-1-2-7(6-8)12(19)20/h1-3,6,10,14H,4-5H2,(H,16,17)(H,19,20)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8054 kcal/mol

Physical Properties
Molecular Weight: 322.297 g/mol	logS: -3.0807	SlogP: -1.3765	Reactive groups: 0

Topological Properties
Globularity: 0.0439217	Sterimol/B1: 2.65931	Sterimol/B2: 3.24593	Sterimol/B3: 4.28225
Sterimol/B4: 6.57293	Sterimol/L: 16.3812

Surface and Volume Properties
Accessible surface: 519.583	Positive charged surface: 214.728	Negative charged surface: 304.855	Volume: 263
Hydrophobic surface: 206.579	Hydrophilic surface: 313.004

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

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Parent related molecule:

MMs00269994
ASINEX-ZINC02354785