MMsINC Database Search


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MMsINC code: MMs01511269

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C15H22N2O4S/c1-12(2)11-16-15(18)13-4-3-5-14(10-13)22(19,20)17-6-8-21-9-7-17/h3-5,10,12H,6-9,11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3181 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.4668	SlogP: 1.0933	Reactive groups: 0

Topological Properties
Globularity: 0.0552864	Sterimol/B1: 3.66083	Sterimol/B2: 3.74027	Sterimol/B3: 4.04535
Sterimol/B4: 6.25268	Sterimol/L: 17.2678

Surface and Volume Properties
Accessible surface: 567.238	Positive charged surface: 384.558	Negative charged surface: 182.68	Volume: 302
Hydrophobic surface: 419.01	Hydrophilic surface: 148.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.