MMsINC Database Search


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MMsINC code: MMs01524519

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C18H26N2O4S/c1-14-11-15(2)13-20(12-14)25(22,23)17-5-3-16(4-6-17)18(21)19-7-9-24-10-8-19/h3-6,14-15H,7-13H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.783 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -2.78775	SlogP: 1.8256	Reactive groups: 0

Topological Properties
Globularity: 0.119228	Sterimol/B1: 2.59556	Sterimol/B2: 2.62629	Sterimol/B3: 6.06834
Sterimol/B4: 6.20283	Sterimol/L: 16.0451

Surface and Volume Properties
Accessible surface: 579.992	Positive charged surface: 416.317	Negative charged surface: 163.676	Volume: 341
Hydrophobic surface: 445.567	Hydrophilic surface: 134.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.