MMsINC Database Search


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

MMsINC code: MMs01995530

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)CC)c1N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O2S/c1-3-18-9-12-21-20(15-18)23(25-13-5-4-6-14-25)22(16-24-21)28(26,27)19-10-7-17(2)8-11-19/h7-12,15-16H,3-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.205 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -6.08259	SlogP: 4.92869	Reactive groups: 0

Topological Properties
Globularity: 0.17655	Sterimol/B1: 3.89227	Sterimol/B2: 4.71732	Sterimol/B3: 5.33058
Sterimol/B4: 6.5722	Sterimol/L: 15.7538

Surface and Volume Properties
Accessible surface: 604.097	Positive charged surface: 382.599	Negative charged surface: 218.442	Volume: 378.75
Hydrophobic surface: 503.683	Hydrophilic surface: 100.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.