MMsINC Database Search


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

MMsINC code: MMs03265267

Type: Neutral
Formula: C₁₄H₁₁NO₂S₂

SMILES:

s1c2cc(S(=O)(=O)c3ccccc3)ccc2nc1C

InChI:

InChI=1/C14H11NO2S2/c1-10-15-13-8-7-12(9-14(13)18-10)19(16,17)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9909 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -4.02683	SlogP: 3.43752	Reactive groups: 0

Topological Properties
Globularity: 0.107303	Sterimol/B1: 2.96568	Sterimol/B2: 3.46456	Sterimol/B3: 5.13571
Sterimol/B4: 5.27131	Sterimol/L: 14.5756

Surface and Volume Properties
Accessible surface: 487.077	Positive charged surface: 226.407	Negative charged surface: 260.669	Volume: 251.625
Hydrophobic surface: 406.491	Hydrophilic surface: 80.586

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: no related molecules available.