MMsINC Database Search


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MMsINC code: MMs00169122

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C16H24N2O5S/c1-12(2)18-24(20,21)15-7-5-13(6-8-15)23-11-16(19)17-10-14-4-3-9-22-14/h5-8,12,14,18H,3-4,9-11H2,1-2H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0925 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.79525	SlogP: 1.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0348096	Sterimol/B1: 2.51905	Sterimol/B2: 3.41507	Sterimol/B3: 4.35446
Sterimol/B4: 6.97299	Sterimol/L: 19.4777

Surface and Volume Properties
Accessible surface: 638.19	Positive charged surface: 427.599	Negative charged surface: 210.591	Volume: 326.25
Hydrophobic surface: 451.864	Hydrophilic surface: 186.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.