MMsINC Database Search


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

MMsINC code: MMs00271231

Type: Ionized
Formula: C₁₂H₈N₂O₆S-2

SMILES:

S1C(Nc2ccc(cc2)C(=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)13-7-3-1-6(2-4-7)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)=34.682 kcal/mol

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

Topological Properties
Globularity: 0.0587513	Sterimol/B1: 2.96894	Sterimol/B2: 3.65403	Sterimol/B3: 4.44036
Sterimol/B4: 5.09153	Sterimol/L: 15.0534

Surface and Volume Properties
Accessible surface: 478.115	Positive charged surface: 185.691	Negative charged surface: 292.424	Volume: 243.625
Hydrophobic surface: 182.941	Hydrophilic surface: 295.174

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:

MMs00271230
ASINEX-ZINC02433970