MMsINC Database Search


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MMsINC code: MMs01646386

Type: Neutral
Formula: C₁₂H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(COC)C)c1ccc(OCC)cc1

InChI:

InChI=1/C12H19NO4S/c1-4-17-11-5-7-12(8-6-11)18(14,15)13-10(2)9-16-3/h5-8,10,13H,4,9H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8222 kcal/mol

Physical Properties
Molecular Weight: 273.353 g/mol	logS: -2.0703	SlogP: 1.3985	Reactive groups: 0

Topological Properties
Globularity: 0.0769221	Sterimol/B1: 2.36972	Sterimol/B2: 3.31907	Sterimol/B3: 4.27085
Sterimol/B4: 6.50838	Sterimol/L: 16.0424

Surface and Volume Properties
Accessible surface: 513.07	Positive charged surface: 355.833	Negative charged surface: 157.236	Volume: 257.5
Hydrophobic surface: 385.153	Hydrophilic surface: 127.917

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

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Ions/Tautomers related molecules: no related molecules available.