MMsINC Database Search


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MMsINC code: MMs01495516

Type: Neutral
Formula: C₁₃H₁₉NO₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)NCCCOCC

InChI:

InChI=1/C13H19NO4S/c1-3-18-10-4-9-14-13(15)11-5-7-12(8-6-11)19(2,16)17/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7158 kcal/mol

Physical Properties
Molecular Weight: 285.364 g/mol	logS: -2.34332	SlogP: 1.2465	Reactive groups: 0

Topological Properties
Globularity: 0.0223756	Sterimol/B1: 2.35458	Sterimol/B2: 3.17394	Sterimol/B3: 3.22227
Sterimol/B4: 5.71685	Sterimol/L: 19.1668

Surface and Volume Properties
Accessible surface: 552.583	Positive charged surface: 348.395	Negative charged surface: 204.187	Volume: 268
Hydrophobic surface: 412.055	Hydrophilic surface: 140.528

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.