MMsINC Database Search


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

MMsINC code: MMs02776920

Type: Neutral
Formula: C₂₅H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1cc(ccc1)C)CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C25H26N2O4S/c1-18-10-12-24(13-11-18)32(30,31)27(16-21-7-4-6-19(2)14-21)17-25(29)26-23-9-5-8-22(15-23)20(3)28/h4-15H,16-17H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5572 kcal/mol

Physical Properties
Molecular Weight: 450.559 g/mol	logS: -6.32288	SlogP: 4.60204	Reactive groups: 0

Topological Properties
Globularity: 0.0498427	Sterimol/B1: 2.43841	Sterimol/B2: 2.63558	Sterimol/B3: 5.00848
Sterimol/B4: 11.4609	Sterimol/L: 19.0541

Surface and Volume Properties
Accessible surface: 710.124	Positive charged surface: 399.869	Negative charged surface: 310.255	Volume: 429.875
Hydrophobic surface: 585.585	Hydrophilic surface: 124.539

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.