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MMsINC code: MMs00367571

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1C(N(CC(=O)[O-])c2ccccc2)C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C17H14N2O4S/c20-14(21)11-18(12-7-3-1-4-8-12)16-15(22)19(17(23)24-16)13-9-5-2-6-10-13/h1-10,16H,11H2,(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4845 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.92374	SlogP: 1.469	Reactive groups: 0

Topological Properties
Globularity: 0.0813668	Sterimol/B1: 3.13433	Sterimol/B2: 3.9323	Sterimol/B3: 5.02655
Sterimol/B4: 5.13936	Sterimol/L: 16.6728

Surface and Volume Properties
Accessible surface: 527.774	Positive charged surface: 247.067	Negative charged surface: 280.708	Volume: 301.125
Hydrophobic surface: 374.753	Hydrophilic surface: 153.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00367570
ASINEX-ZINC04734389