MMsINC Database Search


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

MMsINC code: MMs00445209

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)NC(CC)C)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H18N2O5S2/c1-3-10(2)18-25(22,23)11-8-14(24-9-11)15(19)17-13-7-5-4-6-12(13)16(20)21/h4-10,18H,3H2,1-2H3,(H,17,19)(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8414 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.82511	SlogP: 2.7754	Reactive groups: 0

Topological Properties
Globularity: 0.0770727	Sterimol/B1: 2.35717	Sterimol/B2: 3.82653	Sterimol/B3: 6.00875
Sterimol/B4: 6.35227	Sterimol/L: 17.1224

Surface and Volume Properties
Accessible surface: 591.096	Positive charged surface: 314.898	Negative charged surface: 276.197	Volume: 328
Hydrophobic surface: 359.196	Hydrophilic surface: 231.9

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00445210
ASINEX-ZINC06681728