MMsINC Database Search


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

MMsINC code: MMs00831064

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C16H12N2O4S/c19-16(20)12-5-1-7-13(10-12)18-23(21,22)14-8-2-4-11-6-3-9-17-15(11)14/h1-10,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5916 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.86511	SlogP: 1.3991	Reactive groups: 0

Topological Properties
Globularity: 0.487213	Sterimol/B1: 4.21148	Sterimol/B2: 4.77231	Sterimol/B3: 5.77996
Sterimol/B4: 6.14665	Sterimol/L: 10.7225

Surface and Volume Properties
Accessible surface: 484.227	Positive charged surface: 238.163	Negative charged surface: 244.117	Volume: 280.25
Hydrophobic surface: 310.561	Hydrophilic surface: 173.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00831063
CHEMDIV-ZINC00078890