MMsINC Database Search


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

MMsINC code: MMs01838159

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(NC(=O)C)cc1)CCCC

InChI:

InChI=1/C17H22N2O3S2/c1-3-4-11-19(13-16-6-5-12-23-16)24(21,22)17-9-7-15(8-10-17)18-14(2)20/h5-10,12H,3-4,11,13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0544 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -4.12666	SlogP: 3.9639	Reactive groups: 0

Topological Properties
Globularity: 0.0696938	Sterimol/B1: 2.52986	Sterimol/B2: 2.59781	Sterimol/B3: 5.16627
Sterimol/B4: 9.81116	Sterimol/L: 17.7692

Surface and Volume Properties
Accessible surface: 609.605	Positive charged surface: 344.855	Negative charged surface: 264.75	Volume: 337.875
Hydrophobic surface: 483.747	Hydrophilic surface: 125.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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.