MMsINC Database Search


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MMsINC code: MMs01662909

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

s1cccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC

InChI:

InChI=1/C16H18N2O5S2/c1-22-14-5-4-12(25(20,21)18-6-8-23-9-7-18)11-13(14)17-16(19)15-3-2-10-24-15/h2-5,10-11H,6-9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3695 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -3.41696	SlogP: 2.0299	Reactive groups: 0

Topological Properties
Globularity: 0.0609004	Sterimol/B1: 1.969	Sterimol/B2: 2.84228	Sterimol/B3: 4.5931
Sterimol/B4: 9.61199	Sterimol/L: 16.7373

Surface and Volume Properties
Accessible surface: 604.539	Positive charged surface: 380.024	Negative charged surface: 224.515	Volume: 325.5
Hydrophobic surface: 496.996	Hydrophilic surface: 107.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.