MMsINC Database Search


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

MMsINC code: MMs02764024

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCCC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C21H26N2O4S/c1-17-14-19(10-11-20(17)27-2)28(25,26)23(15-18-8-4-3-5-9-18)16-21(24)22-12-6-7-13-22/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7214 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.89615	SlogP: 3.08332	Reactive groups: 0

Topological Properties
Globularity: 0.105176	Sterimol/B1: 3.13472	Sterimol/B2: 4.9694	Sterimol/B3: 5.91403
Sterimol/B4: 7.00181	Sterimol/L: 16.5758

Surface and Volume Properties
Accessible surface: 653.701	Positive charged surface: 444.807	Negative charged surface: 208.894	Volume: 382.125
Hydrophobic surface: 584.299	Hydrophilic surface: 69.402

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.