MMsINC Database Search


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MMsINC code: MMs00103735

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc(ccc1)C)CCC

InChI:

InChI=1/C16H24N2O4S/c1-3-11-23(20,21)18-9-7-17(8-10-18)16(19)13-22-15-6-4-5-14(2)12-15/h4-6,12H,3,7-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8095 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.53762	SlogP: 1.25782	Reactive groups: 0

Topological Properties
Globularity: 0.0411724	Sterimol/B1: 2.36242	Sterimol/B2: 2.89597	Sterimol/B3: 5.05993
Sterimol/B4: 6.19695	Sterimol/L: 20.2037

Surface and Volume Properties
Accessible surface: 605.923	Positive charged surface: 400.554	Negative charged surface: 205.369	Volume: 321.875
Hydrophobic surface: 488.558	Hydrophilic surface: 117.365

Pharmacophoric Properties
Hydrogen bond donors: 0	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.