MMsINC Database Search


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

MMsINC code: MMs00957915

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C21H23N3O4S/c25-21(22-10-12-23-11-9-17-3-1-2-4-20(17)23)18-5-7-19(8-6-18)29(26,27)24-13-15-28-16-14-24/h1-9,11H,10,12-16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2674 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -3.7143	SlogP: 2.3586	Reactive groups: 0

Topological Properties
Globularity: 0.0401103	Sterimol/B1: 3.17139	Sterimol/B2: 3.59333	Sterimol/B3: 4.14566
Sterimol/B4: 5.63847	Sterimol/L: 20.9133

Surface and Volume Properties
Accessible surface: 683.977	Positive charged surface: 418.886	Negative charged surface: 259.247	Volume: 380.5
Hydrophobic surface: 557.322	Hydrophilic surface: 126.655

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.