MMsINC Database Search


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MMsINC code: MMs01435187

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CCCC)CC(=O)NC1CC1)c1ccc(OCC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-3-5-12-19(13-17(20)18-14-6-7-14)24(21,22)16-10-8-15(9-11-16)23-4-2/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7592 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.44518	SlogP: 2.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0702677	Sterimol/B1: 2.56672	Sterimol/B2: 2.65195	Sterimol/B3: 5.79505
Sterimol/B4: 9.02997	Sterimol/L: 18.8398

Surface and Volume Properties
Accessible surface: 646.481	Positive charged surface: 425.666	Negative charged surface: 220.815	Volume: 342.875
Hydrophobic surface: 453.583	Hydrophilic surface: 192.898

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.