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MMsINC code: MMs00832421

Type: Ionized
Formula: C₁₄H₁₁N₂O₄S-

SMILES:

S(CC(=O)Nc1cc(C(=O)[O-])c(O)cc1)c1ncccc1

InChI:

InChI=1/C14H12N2O4S/c17-11-5-4-9(7-10(11)14(19)20)16-12(18)8-21-13-3-1-2-6-15-13/h1-7,17H,8H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9165 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.32373	SlogP: 0.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0388373	Sterimol/B1: 2.99378	Sterimol/B2: 4.27398	Sterimol/B3: 4.74972
Sterimol/B4: 4.78929	Sterimol/L: 17.5081

Surface and Volume Properties
Accessible surface: 522.679	Positive charged surface: 265.812	Negative charged surface: 256.867	Volume: 261.75
Hydrophobic surface: 317.596	Hydrophilic surface: 205.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00832420
CHEMDIV-ZINC00095819