MMsINC Database Search


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

MMsINC code: MMs01973300

Type: Ionized
Formula: C₁₄H₁₁N₂O₂S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])Nc1ccccc1

InChI:

InChI=1/C14H12N2O2S/c17-13(18)10-6-8-12(9-7-10)16-14(19)15-11-4-2-1-3-5-11/h1-9H,(H,17,18)(H2,15,16,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8612 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.69854	SlogP: 1.859	Reactive groups: 0

Topological Properties
Globularity: 0.0303359	Sterimol/B1: 2.75406	Sterimol/B2: 2.89169	Sterimol/B3: 3.63835
Sterimol/B4: 4.32673	Sterimol/L: 17.2101

Surface and Volume Properties
Accessible surface: 487.838	Positive charged surface: 224.481	Negative charged surface: 263.357	Volume: 251.625
Hydrophobic surface: 314.904	Hydrophilic surface: 172.934

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

MMs01973299
IFLAB-ZINC00081526