MMsINC Database Search


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

MMsINC code: MMs01447584

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C18H22N2O3S/c1-4-20(5-2)24(22,23)16-12-10-15(11-13-16)18(21)19-17-9-7-6-8-14(17)3/h6-13H,4-5H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2136 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.08332	SlogP: 3.27782	Reactive groups: 0

Topological Properties
Globularity: 0.0590161	Sterimol/B1: 2.14724	Sterimol/B2: 2.6963	Sterimol/B3: 5.72693
Sterimol/B4: 5.82111	Sterimol/L: 17.9445

Surface and Volume Properties
Accessible surface: 593.247	Positive charged surface: 340.479	Negative charged surface: 252.768	Volume: 330.5
Hydrophobic surface: 471.072	Hydrophilic surface: 122.175

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.