MMsINC Database Search


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

MMsINC code: MMs00367568

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

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)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.884 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.66329	SlogP: 2.8037	Reactive groups: 0

Topological Properties
Globularity: 0.125257	Sterimol/B1: 2.097	Sterimol/B2: 3.99629	Sterimol/B3: 6.00931
Sterimol/B4: 6.26938	Sterimol/L: 14.8812

Surface and Volume Properties
Accessible surface: 533.093	Positive charged surface: 260.568	Negative charged surface: 272.526	Volume: 301.75
Hydrophobic surface: 358.201	Hydrophilic surface: 174.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00367569
ASINEX-ZINC04734385