MMsINC Database Search


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MMsINC code: MMs01308758

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C17H26N2O4S/c1-5-19(6-2)24(21,22)16-9-7-15(8-10-16)17(20)18-11-13(3)23-14(4)12-18/h7-10,13-14H,5-6,11-12H2,1-4H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2116 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.9389	SlogP: 1.9665	Reactive groups: 0

Topological Properties
Globularity: 0.110094	Sterimol/B1: 2.53545	Sterimol/B2: 4.64913	Sterimol/B3: 5.10097
Sterimol/B4: 6.37839	Sterimol/L: 16.2228

Surface and Volume Properties
Accessible surface: 602.018	Positive charged surface: 395.752	Negative charged surface: 206.266	Volume: 337.125
Hydrophobic surface: 423.511	Hydrophilic surface: 178.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.