MMsINC Database Search


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MMsINC code: MMs02762664

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)N)cc1

InChI:

InChI=1/C12H16N2O5S/c13-12(15)9-19-10-1-3-11(4-2-10)20(16,17)14-5-7-18-8-6-14/h1-4H,5-9H2,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5503 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -1.91886	SlogP: -0.4284	Reactive groups: 0

Topological Properties
Globularity: 0.057583	Sterimol/B1: 2.4386	Sterimol/B2: 3.29571	Sterimol/B3: 4.03863
Sterimol/B4: 6.05365	Sterimol/L: 15.9473

Surface and Volume Properties
Accessible surface: 507.87	Positive charged surface: 338.996	Negative charged surface: 168.874	Volume: 255.75
Hydrophobic surface: 319.828	Hydrophilic surface: 188.042

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.