MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01865602

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4948 kcal/mol

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

Topological Properties
Globularity: 0.0563835	Sterimol/B1: 3.59664	Sterimol/B2: 3.66116	Sterimol/B3: 4.25615
Sterimol/B4: 5.62886	Sterimol/L: 15.164

Surface and Volume Properties
Accessible surface: 479.981	Positive charged surface: 184.093	Negative charged surface: 295.888	Volume: 243.25
Hydrophobic surface: 200.277	Hydrophilic surface: 279.704

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:

MMs01865601
IBS-ZINC02441456