MMsINC Database Search


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

MMsINC code: MMs00598879

Type: Ionized
Formula: C₁₅H₁₁N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)c1ccccc1

InChI:

InChI=1/C15H12N2O3S/c18-13(10-4-2-1-3-5-10)17-15(21)16-12-8-6-11(7-9-12)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4174 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -5.04821	SlogP: 1.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0189513	Sterimol/B1: 2.36166	Sterimol/B2: 3.18721	Sterimol/B3: 4.26392
Sterimol/B4: 5.87168	Sterimol/L: 17.3856

Surface and Volume Properties
Accessible surface: 529.4	Positive charged surface: 230.678	Negative charged surface: 298.722	Volume: 270.25
Hydrophobic surface: 323.244	Hydrophilic surface: 206.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00598878
CHEMBRIDGE-ZINC00265310