MMsINC Database Search


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

MMsINC code: MMs00131195

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(CC(=O)NC)c1nc2cc(OC)c(OC)cc2cc1C

InChI:

InChI=1/C15H18N2O3S/c1-9-5-10-6-12(19-3)13(20-4)7-11(10)17-15(9)21-8-14(18)16-2/h5-7H,8H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5188 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.73988	SlogP: 2.39852	Reactive groups: 0

Topological Properties
Globularity: 0.0132143	Sterimol/B1: 2.13964	Sterimol/B2: 2.38943	Sterimol/B3: 2.51189
Sterimol/B4: 10.3728	Sterimol/L: 17.1945

Surface and Volume Properties
Accessible surface: 560.273	Positive charged surface: 424.608	Negative charged surface: 130.073	Volume: 287.125
Hydrophobic surface: 445.488	Hydrophilic surface: 114.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.