MMsINC Database Search


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

MMsINC code: MMs02797420

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₃

SMILES:

s1cccc1C(NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1)C

InChI:

InChI=1/C19H20N2O4S3/c1-15(19-8-5-13-26-19)21-28(24,25)18-11-9-17(10-12-18)27(22,23)20-14-16-6-3-2-4-7-16/h2-13,15,20-21H,14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.07291 kcal/mol

Physical Properties
Molecular Weight: 436.577 g/mol	logS: -4.73052	SlogP: 3.628	Reactive groups: 0

Topological Properties
Globularity: 0.0653115	Sterimol/B1: 2.35799	Sterimol/B2: 3.2461	Sterimol/B3: 5.77947
Sterimol/B4: 6.74973	Sterimol/L: 19.4071

Surface and Volume Properties
Accessible surface: 678.591	Positive charged surface: 320.871	Negative charged surface: 357.72	Volume: 374.875
Hydrophobic surface: 502.878	Hydrophilic surface: 175.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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.