MMsINC Database Search


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

MMsINC code: MMs00183799

Type: Neutral
Formula: C₂₄H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(OCC)cc1)c1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H26N2O5S/c1-4-31-21-12-10-19(11-13-21)25-24(27)17-26(20-6-5-7-22(16-20)30-3)32(28,29)23-14-8-18(2)9-15-23/h5-16H,4,17H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.76 kcal/mol

Physical Properties
Molecular Weight: 454.547 g/mol	logS: -6.02062	SlogP: 4.23632	Reactive groups: 0

Topological Properties
Globularity: 0.208139	Sterimol/B1: 4.23169	Sterimol/B2: 4.29688	Sterimol/B3: 7.22585
Sterimol/B4: 8.01185	Sterimol/L: 18.0619

Surface and Volume Properties
Accessible surface: 735.673	Positive charged surface: 473.461	Negative charged surface: 262.212	Volume: 425.875
Hydrophobic surface: 610.517	Hydrophilic surface: 125.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.