MMsINC Database Search


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

MMsINC code: MMs00237257

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)n2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C21H25N3O4S2/c1-16-13-20-21(14-17(16)2)24(15-22-20)30(27,28)19-9-7-18(8-10-19)29(25,26)23-11-5-3-4-6-12-23/h7-10,13-15H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5458 kcal/mol

Physical Properties
Molecular Weight: 447.58 g/mol	logS: -5.56286	SlogP: 3.45484	Reactive groups: 0

Topological Properties
Globularity: 0.0547175	Sterimol/B1: 2.68391	Sterimol/B2: 3.03526	Sterimol/B3: 5.65996
Sterimol/B4: 7.97639	Sterimol/L: 18.3183

Surface and Volume Properties
Accessible surface: 663.064	Positive charged surface: 383.084	Negative charged surface: 279.98	Volume: 396.75
Hydrophobic surface: 528.814	Hydrophilic surface: 134.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.