MMsINC Database Search


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MMsINC code: MMs01624328

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C17H24N2O4S/c1-14-3-2-8-18(13-14)17(20)15-4-6-16(7-5-15)24(21,22)19-9-11-23-12-10-19/h4-7,14H,2-3,8-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4034 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.58598	SlogP: 1.5796	Reactive groups: 0

Topological Properties
Globularity: 0.0624593	Sterimol/B1: 2.01938	Sterimol/B2: 3.33538	Sterimol/B3: 4.5802
Sterimol/B4: 6.96537	Sterimol/L: 16.5815

Surface and Volume Properties
Accessible surface: 584.181	Positive charged surface: 413.695	Negative charged surface: 170.486	Volume: 324.75
Hydrophobic surface: 462.899	Hydrophilic surface: 121.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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.