MMsINC Database Search


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

MMsINC code: MMs03177918

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCC)c1ccc(OCC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-17-16(19)13-6-5-11-18(12-13)23(20,21)15-9-7-14(8-10-15)22-4-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2661 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.48467	SlogP: 1.6221	Reactive groups: 0

Topological Properties
Globularity: 0.121266	Sterimol/B1: 2.15779	Sterimol/B2: 4.15397	Sterimol/B3: 4.66211
Sterimol/B4: 9.08613	Sterimol/L: 16.114

Surface and Volume Properties
Accessible surface: 597.339	Positive charged surface: 405.771	Negative charged surface: 191.568	Volume: 322.75
Hydrophobic surface: 448.906	Hydrophilic surface: 148.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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.