MMsINC Database Search


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

MMsINC code: MMs00526471

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S₂

SMILES:

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

InChI:

InChI=1/C21H18N2O2S2/c1-15-22-19-13-12-18(14-20(19)26-15)27(24,25)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2873 kcal/mol

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -5.43606	SlogP: 4.76812	Reactive groups: 0

Topological Properties
Globularity: 0.208659	Sterimol/B1: 2.7584	Sterimol/B2: 4.30304	Sterimol/B3: 6.74536
Sterimol/B4: 6.97317	Sterimol/L: 16.1427

Surface and Volume Properties
Accessible surface: 634.293	Positive charged surface: 312.095	Negative charged surface: 322.198	Volume: 360.125
Hydrophobic surface: 546.223	Hydrophilic surface: 88.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.