MMsINC Database Search


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MMsINC code: MMs03611494

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCO)c1cc(ccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2387 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.10163	SlogP: 0.51282	Reactive groups: 0

Topological Properties
Globularity: 0.0628006	Sterimol/B1: 2.09024	Sterimol/B2: 3.52015	Sterimol/B3: 4.61044
Sterimol/B4: 8.28766	Sterimol/L: 17.6803

Surface and Volume Properties
Accessible surface: 603.338	Positive charged surface: 429.667	Negative charged surface: 173.671	Volume: 326.375
Hydrophobic surface: 463.424	Hydrophilic surface: 139.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.