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MMsINC code: MMs01996356

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

SMILES:

S1\C(=C/c2occc2)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C16H12N2O4S/c1-9-4-5-10(15(20)21)7-12(9)17-16-18-14(19)13(23-16)8-11-3-2-6-22-11/h2-8H,1H3,(H,20,21)(H,17,18,19)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4844 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -5.15118	SlogP: 2.03392	Reactive groups: 0

Topological Properties
Globularity: 0.0088614	Sterimol/B1: 1.969	Sterimol/B2: 2.65078	Sterimol/B3: 2.75733
Sterimol/B4: 8.28555	Sterimol/L: 16.764

Surface and Volume Properties
Accessible surface: 549.78	Positive charged surface: 243.746	Negative charged surface: 306.034	Volume: 285.625
Hydrophobic surface: 347.477	Hydrophilic surface: 202.303

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:

MMs01996353
IFLAB-ZINC02702296