MMsINC Database Search


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MMsINC code: MMs00260827

Type: Ionized
Formula: C₁₆H₁₃N₂O₄S-

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(=O)[O-]

InChI:

InChI=1/C16H14N2O4S/c19-14(20)10-17-16(22)13(9-12-7-4-8-23-12)18-15(21)11-5-2-1-3-6-11/h1-9H,10H2,(H,17,22)(H,18,21)(H,19,20)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6857 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -4.10581	SlogP: 0.3851	Reactive groups: 0

Topological Properties
Globularity: 0.0783231	Sterimol/B1: 3.48691	Sterimol/B2: 4.13646	Sterimol/B3: 4.83328
Sterimol/B4: 7.143	Sterimol/L: 15.7926

Surface and Volume Properties
Accessible surface: 560.059	Positive charged surface: 249.317	Negative charged surface: 310.742	Volume: 296
Hydrophobic surface: 402.72	Hydrophilic surface: 157.339

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

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Parent related molecule:

MMs00260826
ASINEX-ZINC02026439