MMsINC Database Search


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

MMsINC code: MMs00858727

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H16N2O2S/c1-12-6-3-7-13(2)16(12)19-22(20,21)15-10-4-8-14-9-5-11-18-17(14)15/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4527 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.9562	SlogP: 3.65244	Reactive groups: 0

Topological Properties
Globularity: 0.29911	Sterimol/B1: 2.40396	Sterimol/B2: 5.18415	Sterimol/B3: 5.58623
Sterimol/B4: 6.22977	Sterimol/L: 11.8479

Surface and Volume Properties
Accessible surface: 469.12	Positive charged surface: 274.983	Negative charged surface: 191.128	Volume: 284.75
Hydrophobic surface: 399.561	Hydrophilic surface: 69.559

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.