MMsINC Database Search


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

MMsINC code: MMs01054146

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C(=O)N1CCCC1

InChI:

InChI=1/C16H18N2O4S2/c1-22-13-6-4-12(5-7-13)17-24(20,21)14-10-15(23-11-14)16(19)18-8-2-3-9-18/h4-7,10-11,17H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6301 kcal/mol

Physical Properties
Molecular Weight: 366.462 g/mol	logS: -3.49629	SlogP: 2.7935	Reactive groups: 0

Topological Properties
Globularity: 0.0987807	Sterimol/B1: 2.50115	Sterimol/B2: 3.98872	Sterimol/B3: 4.45212
Sterimol/B4: 9.80626	Sterimol/L: 14.4463

Surface and Volume Properties
Accessible surface: 576.581	Positive charged surface: 361.566	Negative charged surface: 215.015	Volume: 317.875
Hydrophobic surface: 447.095	Hydrophilic surface: 129.486

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.