MMsINC Database Search


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

MMsINC code: MMs00912876

Type: Neutral
Formula: C₂₂H₂₆N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC(CC)C)Cc1cc(ccc1C)C

InChI:

InChI=1/C22H26N2O2S/c1-5-16(4)23-22(26)17-8-9-20-19(11-17)24(21(25)13-27-20)12-18-10-14(2)6-7-15(18)3/h6-11,16H,5,12-13H2,1-4H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3564 kcal/mol

Physical Properties
Molecular Weight: 382.528 g/mol	logS: -6.36928	SlogP: 4.73704	Reactive groups: 0

Topological Properties
Globularity: 0.183566	Sterimol/B1: 3.30143	Sterimol/B2: 5.31216	Sterimol/B3: 6.39897
Sterimol/B4: 6.6172	Sterimol/L: 14.6122

Surface and Volume Properties
Accessible surface: 661.995	Positive charged surface: 405.548	Negative charged surface: 256.447	Volume: 378.375
Hydrophobic surface: 515.289	Hydrophilic surface: 146.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.