MMsINC Database Search


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

MMsINC code: MMs01427645

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCC)c1cc(ccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H22N2O3S/c1-2-12-20-24(22,23)17-10-6-9-16(14-17)18(21)19-13-11-15-7-4-3-5-8-15/h3-10,14,20H,2,11-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8427 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.72734	SlogP: 2.34737	Reactive groups: 0

Topological Properties
Globularity: 0.0457639	Sterimol/B1: 2.18516	Sterimol/B2: 3.02217	Sterimol/B3: 4.69733
Sterimol/B4: 8.76755	Sterimol/L: 18.0985

Surface and Volume Properties
Accessible surface: 635.61	Positive charged surface: 373.651	Negative charged surface: 261.959	Volume: 333.375
Hydrophobic surface: 486.724	Hydrophilic surface: 148.886

Pharmacophoric Properties
Hydrogen bond donors: 2	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.