MMsINC Database Search


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MMsINC code: MMs02532737

Type: Neutral
Formula: C₁₇H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCCCCCC(=O)NCCCC)c1ccc(OC)cc1

InChI:

InChI=1/C17H28N2O4S/c1-3-4-13-18-17(20)8-6-5-7-14-19-24(21,22)16-11-9-15(23-2)10-12-16/h9-12,19H,3-8,13-14H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5431 kcal/mol

Physical Properties
Molecular Weight: 356.487 g/mol	logS: -2.97724	SlogP: 2.4502	Reactive groups: 0

Topological Properties
Globularity: 0.0237993	Sterimol/B1: 3.80808	Sterimol/B2: 3.83294	Sterimol/B3: 4.52053
Sterimol/B4: 6.80338	Sterimol/L: 21.5515

Surface and Volume Properties
Accessible surface: 685.906	Positive charged surface: 493.368	Negative charged surface: 192.538	Volume: 348.5
Hydrophobic surface: 521.179	Hydrophilic surface: 164.727

Pharmacophoric Properties
Hydrogen bond donors: 2	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.