MMsINC Database Search


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

MMsINC code: MMs01507564

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1

InChI:

InChI=1/C20H20N2O4S2/c1-22(18-7-3-4-8-19(18)26-2)28(24,25)17-11-9-15(10-12-17)20(23)21-14-16-6-5-13-27-16/h3-13H,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8556 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -4.89338	SlogP: 3.7782	Reactive groups: 0

Topological Properties
Globularity: 0.0731029	Sterimol/B1: 2.54622	Sterimol/B2: 2.79478	Sterimol/B3: 5.3824
Sterimol/B4: 6.92249	Sterimol/L: 19.227

Surface and Volume Properties
Accessible surface: 647.966	Positive charged surface: 365.478	Negative charged surface: 282.488	Volume: 373.25
Hydrophobic surface: 548.074	Hydrophilic surface: 99.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.