MMsINC Database Search


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

MMsINC code: MMs00833745

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1OC)c1c2ncccc2ccc1

InChI:

InChI=1/C17H16N2O3S/c1-22-15-9-3-2-6-14(15)12-19-23(20,21)16-10-4-7-13-8-5-11-18-17(13)16/h2-11,19H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6488 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.62968	SlogP: 2.9883	Reactive groups: 0

Topological Properties
Globularity: 0.236655	Sterimol/B1: 2.14424	Sterimol/B2: 2.50303	Sterimol/B3: 7.00943
Sterimol/B4: 7.14181	Sterimol/L: 14.106

Surface and Volume Properties
Accessible surface: 546.635	Positive charged surface: 321.724	Negative charged surface: 219.768	Volume: 297.125
Hydrophobic surface: 460.536	Hydrophilic surface: 86.099

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.