MMsINC Database Search


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

MMsINC code: MMs02972523

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1C)c1ccccc1CC)c1ccccc1

InChI:

InChI=1/C24H26N2O3S/c1-3-20-12-9-10-16-23(20)26(30(28,29)22-14-5-4-6-15-22)18-24(27)25-17-21-13-8-7-11-19(21)2/h4-16H,3,17-18H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.657 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.21238	SlogP: 4.33549	Reactive groups: 0

Topological Properties
Globularity: 0.172047	Sterimol/B1: 2.54381	Sterimol/B2: 3.95249	Sterimol/B3: 7.32783
Sterimol/B4: 8.39662	Sterimol/L: 15.8339

Surface and Volume Properties
Accessible surface: 685.186	Positive charged surface: 389.975	Negative charged surface: 295.212	Volume: 409.5
Hydrophobic surface: 592.099	Hydrophilic surface: 93.087

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.