MMsINC Database Search


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

MMsINC code: MMs02630600

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1ncccc1

InChI:

InChI=1/C15H14N2O2S/c1-11(18)12-5-7-13(8-6-12)17-14(19)10-20-15-4-2-3-9-16-15/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2828 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -3.7681	SlogP: 3.015	Reactive groups: 0

Topological Properties
Globularity: 0.0112626	Sterimol/B1: 2.5062	Sterimol/B2: 2.94389	Sterimol/B3: 3.59715
Sterimol/B4: 4.0049	Sterimol/L: 18.9978

Surface and Volume Properties
Accessible surface: 539.98	Positive charged surface: 317.188	Negative charged surface: 222.793	Volume: 269.375
Hydrophobic surface: 406.417	Hydrophilic surface: 133.563

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.