MMsINC Database Search


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

MMsINC code: MMs01647372

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)NCCc1ccc(OC)cc1)C

InChI:

InChI=1/C16H20N2O4S2/c1-18(24(20,21)16-4-3-11-23-16)12-15(19)17-10-9-13-5-7-14(22-2)8-6-13/h3-8,11H,9-10,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1446 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.31577	SlogP: 1.73607	Reactive groups: 0

Topological Properties
Globularity: 0.0354175	Sterimol/B1: 1.97662	Sterimol/B2: 3.53841	Sterimol/B3: 4.19834
Sterimol/B4: 6.59336	Sterimol/L: 21.3534

Surface and Volume Properties
Accessible surface: 630.728	Positive charged surface: 386.263	Negative charged surface: 244.465	Volume: 330.125
Hydrophobic surface: 522.902	Hydrophilic surface: 107.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.