MMsINC Database Search


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MMsINC code: MMs00520992

Type: Neutral
Formula: C₁₃H₁₉NO₅S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(C)c(OCC(OC)=O)cc1

InChI:

InChI=1/C13H19NO5S/c1-9(2)14-20(16,17)11-5-6-12(10(3)7-11)19-8-13(15)18-4/h5-7,9,14H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9591 kcal/mol

Physical Properties
Molecular Weight: 301.363 g/mol	logS: -2.4963	SlogP: 1.23352	Reactive groups: 1

Topological Properties
Globularity: 0.0773518	Sterimol/B1: 2.15873	Sterimol/B2: 3.16434	Sterimol/B3: 4.88502
Sterimol/B4: 7.26886	Sterimol/L: 16.3728

Surface and Volume Properties
Accessible surface: 548.532	Positive charged surface: 357.975	Negative charged surface: 190.557	Volume: 271.75
Hydrophobic surface: 381.459	Hydrophilic surface: 167.073

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.