MMsINC Database Search


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MMsINC code: MMs00688903

Type: Ionized
Formula: C₁₂H₉N₂O₅S-

SMILES:

S1C(CC(=O)Nc2ccc(cc2)C(=O)[O-])C(=O)NC1=O

InChI:

InChI=1/C12H10N2O5S/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.74934 kcal/mol

Physical Properties
Molecular Weight: 293.279 g/mol	logS: -3.4553	SlogP: -0.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0577405	Sterimol/B1: 2.48315	Sterimol/B2: 3.61118	Sterimol/B3: 4.3991
Sterimol/B4: 5.02569	Sterimol/L: 15.9801

Surface and Volume Properties
Accessible surface: 483.534	Positive charged surface: 211.085	Negative charged surface: 272.45	Volume: 238.25
Hydrophobic surface: 182.151	Hydrophilic surface: 301.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00688902
CHEMBRIDGE-ZINC01213453