MMsINC Database Search


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

MMsINC code: MMs00195639

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C24H26N2O4S/c1-30-22-12-14-23(15-13-22)31(28,29)26(17-16-20-8-4-2-5-9-20)19-24(27)25-18-21-10-6-3-7-11-21/h2-15H,16-19H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3657 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -5.11866	SlogP: 3.51137	Reactive groups: 0

Topological Properties
Globularity: 0.122134	Sterimol/B1: 2.19652	Sterimol/B2: 2.31097	Sterimol/B3: 7.07639
Sterimol/B4: 12.5585	Sterimol/L: 18.1171

Surface and Volume Properties
Accessible surface: 735.871	Positive charged surface: 445.157	Negative charged surface: 290.714	Volume: 418
Hydrophobic surface: 641.241	Hydrophilic surface: 94.63

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.