MMsINC Database Search


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MMsINC code: MMs01607896

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCC(C)C)cc1

InChI:

InChI=1/C16H24N2O5S/c1-13(2)11-17-16(19)12-23-14-3-5-15(6-4-14)24(20,21)18-7-9-22-10-8-18/h3-6,13H,7-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8286 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.54362	SlogP: 0.8585	Reactive groups: 0

Topological Properties
Globularity: 0.0359077	Sterimol/B1: 2.52411	Sterimol/B2: 4.24327	Sterimol/B3: 4.89462
Sterimol/B4: 5.13444	Sterimol/L: 19.7574

Surface and Volume Properties
Accessible surface: 629.96	Positive charged surface: 435.831	Negative charged surface: 194.129	Volume: 329.5
Hydrophobic surface: 466.076	Hydrophilic surface: 163.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.