MMsINC Database Search


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MMsINC code: MMs00173424

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H26N2O4S/c1-3-14(2)18-24(21,22)16-9-7-15(8-10-16)23-13-17(20)19-11-5-4-6-12-19/h7-10,14,18H,3-6,11-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8321 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.95016	SlogP: 2.1547	Reactive groups: 0

Topological Properties
Globularity: 0.0490052	Sterimol/B1: 2.3936	Sterimol/B2: 3.88209	Sterimol/B3: 4.16904
Sterimol/B4: 6.735	Sterimol/L: 18.8739

Surface and Volume Properties
Accessible surface: 613.997	Positive charged surface: 409.746	Negative charged surface: 204.25	Volume: 336.375
Hydrophobic surface: 461.355	Hydrophilic surface: 152.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.