MMsINC Database Search


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

MMsINC code: MMs00862383

Type: Neutral
Formula: C₂₃H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C23H23N3O4S/c27-23(25-21-5-1-18(2-6-21)17-19-9-11-24-12-10-19)20-3-7-22(8-4-20)31(28,29)26-13-15-30-16-14-26/h1-12H,13-17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.189 kcal/mol

Physical Properties
Molecular Weight: 437.52 g/mol	logS: -4.41815	SlogP: 2.94557	Reactive groups: 0

Topological Properties
Globularity: 0.0342324	Sterimol/B1: 2.98972	Sterimol/B2: 3.21089	Sterimol/B3: 4.89354
Sterimol/B4: 5.57497	Sterimol/L: 21.2518

Surface and Volume Properties
Accessible surface: 706.663	Positive charged surface: 469.359	Negative charged surface: 237.304	Volume: 401.375
Hydrophobic surface: 585.446	Hydrophilic surface: 121.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.