MMsINC Database Search


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

MMsINC code: MMs02706913

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C18H16N2O3S/c1-24(22,23)20-17-11-5-4-10-15(17)18(21)19-16-12-6-8-13-7-2-3-9-14(13)16/h2-12,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3386 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.07073	SlogP: 3.4636	Reactive groups: 0

Topological Properties
Globularity: 0.032876	Sterimol/B1: 1.969	Sterimol/B2: 3.34948	Sterimol/B3: 4.20372
Sterimol/B4: 7.34142	Sterimol/L: 15.5353

Surface and Volume Properties
Accessible surface: 552.558	Positive charged surface: 272.082	Negative charged surface: 271.379	Volume: 305.75
Hydrophobic surface: 450.886	Hydrophilic surface: 101.672

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.