MMsINC Database Search


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MMsINC code: MMs00504779

Type: Neutral
Formula: C₁₃H₁₉NO₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C13H19NO5S/c1-4-14(5-2)20(16,17)12-8-6-11(7-9-12)19-10-13(15)18-3/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2633 kcal/mol

Physical Properties
Molecular Weight: 301.363 g/mol	logS: -2.41141	SlogP: 1.2689	Reactive groups: 1

Topological Properties
Globularity: 0.0553133	Sterimol/B1: 2.57078	Sterimol/B2: 2.58381	Sterimol/B3: 5.07345
Sterimol/B4: 6.50304	Sterimol/L: 17.2738

Surface and Volume Properties
Accessible surface: 533.173	Positive charged surface: 349.526	Negative charged surface: 183.647	Volume: 275.625
Hydrophobic surface: 383.734	Hydrophilic surface: 149.439

Pharmacophoric Properties
Hydrogen bond donors: 0	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.