MMsINC Database Search


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

MMsINC code: MMs00181203

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cc(ccc1)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C24H26N2O3S/c1-17-6-5-7-22(14-17)25-24(27)21-11-9-20(10-12-21)16-26(30(4,28)29)23-13-8-18(2)19(3)15-23/h5-15H,16H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.061 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.45809	SlogP: 5.09676	Reactive groups: 0

Topological Properties
Globularity: 0.0834585	Sterimol/B1: 2.92961	Sterimol/B2: 3.90021	Sterimol/B3: 4.731
Sterimol/B4: 8.63149	Sterimol/L: 17.6246

Surface and Volume Properties
Accessible surface: 697.051	Positive charged surface: 385.731	Negative charged surface: 311.319	Volume: 405.875
Hydrophobic surface: 591.118	Hydrophilic surface: 105.933

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.