MMsINC Database Search


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

MMsINC code: MMs00138478

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C17H20N2O2S2/c20-23(21,17-9-5-15-22-17)19-13-11-18(12-14-19)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4865 kcal/mol

Physical Properties
Molecular Weight: 348.491 g/mol	logS: -3.5839	SlogP: 2.7678	Reactive groups: 0

Topological Properties
Globularity: 0.101538	Sterimol/B1: 3.72836	Sterimol/B2: 4.7168	Sterimol/B3: 4.79868
Sterimol/B4: 5.34386	Sterimol/L: 16.6524

Surface and Volume Properties
Accessible surface: 591.261	Positive charged surface: 334.125	Negative charged surface: 257.135	Volume: 322.75
Hydrophobic surface: 515.634	Hydrophilic surface: 75.627

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

MMs00138479
ASINEX-ZINC00535160