MMsINC Database Search


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

MMsINC code: MMs00806177

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

s1cccc1CNC(=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H16N2O4S/c1-2-22-16(21)11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-3-9-23-13/h3-9H,2,10H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4695 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -4.04305	SlogP: 2.4461	Reactive groups: 0

Topological Properties
Globularity: 0.0234445	Sterimol/B1: 2.73742	Sterimol/B2: 4.11181	Sterimol/B3: 4.14198
Sterimol/B4: 4.24029	Sterimol/L: 20.8045

Surface and Volume Properties
Accessible surface: 609.542	Positive charged surface: 341.004	Negative charged surface: 268.538	Volume: 303.375
Hydrophobic surface: 444.51	Hydrophilic surface: 165.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.