MMsINC Database Search


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

MMsINC code: MMs03224455

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S₂

SMILES:

s1c(ccc1C(=O)N=S(=O)(C)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C17H14N2O2S2/c1-23(21,13-7-3-2-4-8-13)19-17(20)16-11-10-15(22-16)14-9-5-6-12-18-14/h2-12H,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3357 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -4.53396	SlogP: 4.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0333959	Sterimol/B1: 2.5206	Sterimol/B2: 2.63155	Sterimol/B3: 4.34135
Sterimol/B4: 7.74657	Sterimol/L: 16.6787

Surface and Volume Properties
Accessible surface: 575.293	Positive charged surface: 287.086	Negative charged surface: 288.207	Volume: 306.5
Hydrophobic surface: 499.656	Hydrophilic surface: 75.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.