MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00175362

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCC)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-4-5-14(2)19-18(21)15-10-12-20(13-11-15)25(22,23)17-8-6-16(24-3)7-9-17/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7871 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.20166	SlogP: 2.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0627365	Sterimol/B1: 2.38274	Sterimol/B2: 4.1199	Sterimol/B3: 4.1208
Sterimol/B4: 7.49786	Sterimol/L: 19.5939

Surface and Volume Properties
Accessible surface: 646.796	Positive charged surface: 454.979	Negative charged surface: 191.817	Volume: 355
Hydrophobic surface: 512.769	Hydrophilic surface: 134.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.