MMsINC Database Search


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

MMsINC code: MMs00905191

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S₂

SMILES:

s1cccc1CNC(=O)C=1CCN(S(=O)(=O)c2ccc(cc2)C)CC=1

InChI:

InChI=1/C18H20N2O3S2/c1-14-4-6-17(7-5-14)25(22,23)20-10-8-15(9-11-20)18(21)19-13-16-3-2-12-24-16/h2-8,12H,9-11,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2848 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -4.06567	SlogP: 2.96012	Reactive groups: 0

Topological Properties
Globularity: 0.0385763	Sterimol/B1: 2.96933	Sterimol/B2: 3.52607	Sterimol/B3: 5.07423
Sterimol/B4: 5.71377	Sterimol/L: 19.3344

Surface and Volume Properties
Accessible surface: 634.143	Positive charged surface: 342.791	Negative charged surface: 291.352	Volume: 339.625
Hydrophobic surface: 515.129	Hydrophilic surface: 119.014

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.