MMsINC Database Search


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MMsINC code: MMs02912572

Type: Neutral
Formula: C₁₄H₂₃NO₄S

SMILES:

S(=O)(=O)(NCCCOCCCC)c1ccc(OC)cc1

InChI:

InChI=1/C14H23NO4S/c1-3-4-11-19-12-5-10-15-20(16,17)14-8-6-13(18-2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4934 kcal/mol

Physical Properties
Molecular Weight: 301.407 g/mol	logS: -2.66185	SlogP: 2.1803	Reactive groups: 0

Topological Properties
Globularity: 0.0388492	Sterimol/B1: 3.30142	Sterimol/B2: 4.29313	Sterimol/B3: 4.51461
Sterimol/B4: 6.45704	Sterimol/L: 18.2534

Surface and Volume Properties
Accessible surface: 590.376	Positive charged surface: 421.301	Negative charged surface: 169.075	Volume: 292.5
Hydrophobic surface: 469.305	Hydrophilic surface: 121.071

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.