MMsINC Database Search


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

MMsINC code: MMs03648147

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NC1CCCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H22N2O4S/c1-11(15(18)16-12-5-3-4-6-12)17-22(19,20)14-9-7-13(21-2)8-10-14/h7-12,17H,3-6H2,1-2H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2195 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.72894	SlogP: 1.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0703528	Sterimol/B1: 2.77865	Sterimol/B2: 4.64998	Sterimol/B3: 4.71529
Sterimol/B4: 5.7358	Sterimol/L: 16.3774

Surface and Volume Properties
Accessible surface: 564.961	Positive charged surface: 370.421	Negative charged surface: 194.54	Volume: 300.375
Hydrophobic surface: 422.868	Hydrophilic surface: 142.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.