MMsINC Database Search


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MMsINC code: MMs02872088

Type: Neutral
Formula: C₁₁H₁₇NO₄S

SMILES:

S(=O)(=O)(NCCOC)c1ccc(OCC)cc1

InChI:

InChI=1/C11H17NO4S/c1-3-16-10-4-6-11(7-5-10)17(13,14)12-8-9-15-2/h4-7,12H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.928 kcal/mol

Physical Properties
Molecular Weight: 259.326 g/mol	logS: -1.74309	SlogP: 1.01	Reactive groups: 0

Topological Properties
Globularity: 0.0940589	Sterimol/B1: 2.79089	Sterimol/B2: 3.71692	Sterimol/B3: 3.84296
Sterimol/B4: 6.55659	Sterimol/L: 15.5278

Surface and Volume Properties
Accessible surface: 504.02	Positive charged surface: 349.262	Negative charged surface: 154.758	Volume: 239.375
Hydrophobic surface: 385.333	Hydrophilic surface: 118.687

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.