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MMsINC code: MMs00341722

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-4-10-19-18(21)15-8-11-20(12-9-15)25(22,23)16-6-7-17(24-5-2)14(3)13-16/h6-7,13,15H,4-5,8-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8459 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -2.84691	SlogP: 2.32062	Reactive groups: 0

Topological Properties
Globularity: 0.124239	Sterimol/B1: 3.10975	Sterimol/B2: 4.37959	Sterimol/B3: 4.38434
Sterimol/B4: 9.06444	Sterimol/L: 16.5931

Surface and Volume Properties
Accessible surface: 655.262	Positive charged surface: 461.425	Negative charged surface: 193.836	Volume: 353.125
Hydrophobic surface: 511.032	Hydrophilic surface: 144.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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.