MMsINC Database Search


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

MMsINC code: MMs01170722

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S₂

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)CCOC

InChI:

InChI=1/C19H26N2O4S2/c1-16-9-12-26-18(16)14-20(13-17-7-5-4-6-8-17)19(22)15-21(10-11-25-2)27(3,23)24/h4-9,12H,10-11,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7128 kcal/mol

Physical Properties
Molecular Weight: 410.559 g/mol	logS: -3.18674	SlogP: 3.02612	Reactive groups: 0

Topological Properties
Globularity: 0.235661	Sterimol/B1: 3.10216	Sterimol/B2: 3.86536	Sterimol/B3: 6.17519
Sterimol/B4: 9.82291	Sterimol/L: 14.0198

Surface and Volume Properties
Accessible surface: 647.948	Positive charged surface: 400.432	Negative charged surface: 247.516	Volume: 382.25
Hydrophobic surface: 579.61	Hydrophilic surface: 68.338

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.