MMsINC Database Search


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

MMsINC code: MMs00157137

Type: Neutral
Formula: C₂₂H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)cc1

InChI:

InChI=1/C22H17N3O4S2/c26-21(16-5-4-8-19(15-16)29-18-6-2-1-3-7-18)24-17-9-11-20(12-10-17)31(27,28)25-22-23-13-14-30-22/h1-15H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3531 kcal/mol

Physical Properties
Molecular Weight: 451.527 g/mol	logS: -6.27079	SlogP: 4.9885	Reactive groups: 0

Topological Properties
Globularity: 0.0686281	Sterimol/B1: 2.89278	Sterimol/B2: 4.04928	Sterimol/B3: 5.65431
Sterimol/B4: 6.36643	Sterimol/L: 20.0382

Surface and Volume Properties
Accessible surface: 697.398	Positive charged surface: 358.214	Negative charged surface: 339.184	Volume: 388.125
Hydrophobic surface: 546.463	Hydrophilic surface: 150.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.