MMsINC Database Search


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

MMsINC code: MMs00168312

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc(ccc1C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C23H22N2O4S/c1-15-7-4-5-10-21(15)24-23(27)19-12-11-16(2)22(14-19)30(28,29)25-20-9-6-8-18(13-20)17(3)26/h4-14,25H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.762 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.64992	SlogP: 4.55914	Reactive groups: 0

Topological Properties
Globularity: 0.145226	Sterimol/B1: 2.82947	Sterimol/B2: 4.84277	Sterimol/B3: 6.46744
Sterimol/B4: 6.48319	Sterimol/L: 16.2747

Surface and Volume Properties
Accessible surface: 673.541	Positive charged surface: 345.968	Negative charged surface: 327.573	Volume: 390.75
Hydrophobic surface: 533.4	Hydrophilic surface: 140.141

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.