MMsINC Database Search


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

MMsINC code: MMs03170022

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C14H20N2O4S/c1-2-20-12-5-7-13(8-6-12)21(18,19)16-9-3-4-11(10-16)14(15)17/h5-8,11H,2-4,9-10H2,1H3,(H2,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8794 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.26345	SlogP: 0.9713	Reactive groups: 0

Topological Properties
Globularity: 0.15233	Sterimol/B1: 3.79744	Sterimol/B2: 3.91272	Sterimol/B3: 4.90489
Sterimol/B4: 6.60531	Sterimol/L: 14.4765

Surface and Volume Properties
Accessible surface: 528.968	Positive charged surface: 344.533	Negative charged surface: 184.435	Volume: 284.625
Hydrophobic surface: 343.189	Hydrophilic surface: 185.779

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.