MMsINC Database Search


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

MMsINC code: MMs02772134

Type: Neutral
Formula: C₂₅H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C25H26N2O4S/c1-20(28)23-14-9-15-24(16-23)27(32(2,30)31)19-25(29)26(17-21-10-5-3-6-11-21)18-22-12-7-4-8-13-22/h3-16H,17-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.787 kcal/mol

Physical Properties
Molecular Weight: 450.559 g/mol	logS: -5.21309	SlogP: 4.417	Reactive groups: 0

Topological Properties
Globularity: 0.166917	Sterimol/B1: 3.40587	Sterimol/B2: 6.24829	Sterimol/B3: 6.50229
Sterimol/B4: 6.68719	Sterimol/L: 17.3236

Surface and Volume Properties
Accessible surface: 706.879	Positive charged surface: 388.619	Negative charged surface: 318.26	Volume: 431
Hydrophobic surface: 597.574	Hydrophilic surface: 109.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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.