MMsINC Database Search


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

MMsINC code: MMs01557461

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N2CCCCC2CC)C(=O)c2c1cccc2

InChI:

InChI=1/C16H20N2O4S/c1-2-12-7-5-6-10-17(12)15(19)11-18-16(20)13-8-3-4-9-14(13)23(18,21)22/h3-4,8-9,12H,2,5-7,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4771 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.17618	SlogP: 1.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0978317	Sterimol/B1: 2.39703	Sterimol/B2: 3.92885	Sterimol/B3: 4.35529
Sterimol/B4: 7.61097	Sterimol/L: 15.6441

Surface and Volume Properties
Accessible surface: 553.192	Positive charged surface: 338.737	Negative charged surface: 214.455	Volume: 299.375
Hydrophobic surface: 418.634	Hydrophilic surface: 134.558

Pharmacophoric Properties
Hydrogen bond donors: 0	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.