MMsINC Database Search


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

MMsINC code: MMs00083868

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C15H18N2O2S2/c18-21(19,15-7-4-12-20-15)17-10-8-16(9-11-17)13-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5407 kcal/mol

Physical Properties
Molecular Weight: 322.453 g/mol	logS: -3.07808	SlogP: 2.521	Reactive groups: 0

Topological Properties
Globularity: 0.134205	Sterimol/B1: 3.60194	Sterimol/B2: 4.01546	Sterimol/B3: 4.38924
Sterimol/B4: 5.61872	Sterimol/L: 14.7107

Surface and Volume Properties
Accessible surface: 531.439	Positive charged surface: 300.289	Negative charged surface: 231.15	Volume: 290
Hydrophobic surface: 466.035	Hydrophilic surface: 65.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00083869
ASINEX-ZINC00171155