MMsINC Database Search


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

MMsINC code: MMs00115935

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(C)c(C)c1C

InChI:

InChI=1/C15H18N2O2S/c1-11-6-7-15(13(3)12(11)2)20(18,19)17-10-14-5-4-8-16-9-14/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7644 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.84093	SlogP: 2.75176	Reactive groups: 0

Topological Properties
Globularity: 0.132209	Sterimol/B1: 2.43954	Sterimol/B2: 4.0615	Sterimol/B3: 4.92441
Sterimol/B4: 6.23172	Sterimol/L: 15.078

Surface and Volume Properties
Accessible surface: 509.944	Positive charged surface: 311.812	Negative charged surface: 198.132	Volume: 276.875
Hydrophobic surface: 418.104	Hydrophilic surface: 91.84

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.