MMsINC Database Search


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

MMsINC code: MMs03567102

Type: Neutral
Formula: C₁₅H₂₄N₂O₅S

SMILES:

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

InChI:

InChI=1/C15H24N2O5S/c1-4-22-11-5-10-16-15(18)12(2)17-23(19,20)14-8-6-13(21-3)7-9-14/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3693 kcal/mol

Physical Properties
Molecular Weight: 344.432 g/mol	logS: -2.44464	SlogP: 0.9048	Reactive groups: 0

Topological Properties
Globularity: 0.0694725	Sterimol/B1: 2.97297	Sterimol/B2: 4.55989	Sterimol/B3: 5.15106
Sterimol/B4: 7.14565	Sterimol/L: 16.9757

Surface and Volume Properties
Accessible surface: 636.958	Positive charged surface: 443.149	Negative charged surface: 193.809	Volume: 320.875
Hydrophobic surface: 464.741	Hydrophilic surface: 172.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.