MMsINC Database Search


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

MMsINC code: MMs02888409

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C19H20N2O2S/c1-13(2)16-10-4-7-14(3)18(16)21-24(22,23)17-11-5-8-15-9-6-12-20-19(15)17/h4-13,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7402 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.98664	SlogP: 4.46742	Reactive groups: 0

Topological Properties
Globularity: 0.589654	Sterimol/B1: 2.37652	Sterimol/B2: 4.5269	Sterimol/B3: 5.98349
Sterimol/B4: 7.5897	Sterimol/L: 11.5721

Surface and Volume Properties
Accessible surface: 502.383	Positive charged surface: 306.526	Negative charged surface: 193.438	Volume: 320.75
Hydrophobic surface: 405.937	Hydrophilic surface: 96.446

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.