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MMsINC code: MMs03951660

Type: Ionized
Formula: C₁₆H₁₁N₂O₃S-

SMILES:

s1ccc(C)c1\C=C(\C(=O)Nc1ccccc1C(=O)[O-])/C#N

InChI:

InChI=1/C16H12N2O3S/c1-10-6-7-22-14(10)8-11(9-17)15(19)18-13-5-3-2-4-12(13)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4219 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.44464	SlogP: 1.9657	Reactive groups: 0

Topological Properties
Globularity: 0.0651722	Sterimol/B1: 2.49088	Sterimol/B2: 3.07744	Sterimol/B3: 5.80317
Sterimol/B4: 6.13481	Sterimol/L: 16.0121

Surface and Volume Properties
Accessible surface: 525.096	Positive charged surface: 228.171	Negative charged surface: 296.924	Volume: 279.875
Hydrophobic surface: 370.687	Hydrophilic surface: 154.409

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:

MMs03951659
VITASM-ZINC02777384