MMsINC Database Search


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

MMsINC code: MMs01678870

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

s1c2CCCCc2cc1C(=O)N(CC(=O)Nc1cc2OCCOc2cc1)CC

InChI:

InChI=1/C21H24N2O4S/c1-2-23(21(25)19-11-14-5-3-4-6-18(14)28-19)13-20(24)22-15-7-8-16-17(12-15)27-10-9-26-16/h7-8,11-12H,2-6,9-10,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.687 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.89374	SlogP: 3.49884	Reactive groups: 0

Topological Properties
Globularity: 0.0741191	Sterimol/B1: 2.51759	Sterimol/B2: 3.26108	Sterimol/B3: 4.20399
Sterimol/B4: 11.6963	Sterimol/L: 16.5274

Surface and Volume Properties
Accessible surface: 642.02	Positive charged surface: 476.275	Negative charged surface: 165.744	Volume: 370.75
Hydrophobic surface: 536.578	Hydrophilic surface: 105.442

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.