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MMsINC code: MMs00829713

Type: Ionized
Formula: C₁₄H₁₁N₂O₃S-

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)[O-])c1ncccc1

InChI:

InChI=1/C14H12N2O3S/c17-12(9-20-13-3-1-2-8-15-13)16-11-6-4-10(5-7-11)14(18)19/h1-8H,9H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4497 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.68568	SlogP: 1.1759	Reactive groups: 0

Topological Properties
Globularity: 0.0400709	Sterimol/B1: 2.96799	Sterimol/B2: 3.1891	Sterimol/B3: 4.67451
Sterimol/B4: 4.74262	Sterimol/L: 17.9585

Surface and Volume Properties
Accessible surface: 512.203	Positive charged surface: 263.825	Negative charged surface: 248.378	Volume: 257.5
Hydrophobic surface: 335.18	Hydrophilic surface: 177.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00829712
CHEMDIV-ZINC00041276