MMsINC Database Search


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

MMsINC code: MMs00235092

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(S(=O)(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C21H26N2O4S2/c24-28(25,22-19-8-2-1-3-9-19)20-10-12-21(13-11-20)29(26,27)23-15-14-17-6-4-5-7-18(17)16-23/h4-7,10-13,19,22H,1-3,8-9,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6119 kcal/mol

Physical Properties
Molecular Weight: 434.581 g/mol	logS: -4.55933	SlogP: 3.31097	Reactive groups: 0

Topological Properties
Globularity: 0.0484642	Sterimol/B1: 3.88637	Sterimol/B2: 4.20966	Sterimol/B3: 4.46586
Sterimol/B4: 5.30292	Sterimol/L: 20.0472

Surface and Volume Properties
Accessible surface: 674.562	Positive charged surface: 400.095	Negative charged surface: 274.467	Volume: 391
Hydrophobic surface: 544.806	Hydrophilic surface: 129.756

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.