MMsINC Database Search


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

MMsINC code: MMs00424361

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)CC)cc(C)c1O)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-3-15(20)18-11-8-10(2)16(21)12(9-11)17-19-13-6-4-5-7-14(13)22-17/h4-9,21H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1797 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.96539	SlogP: 4.32582	Reactive groups: 0

Topological Properties
Globularity: 0.0183637	Sterimol/B1: 2.18855	Sterimol/B2: 2.56117	Sterimol/B3: 3.24292
Sterimol/B4: 10.1038	Sterimol/L: 15.2638

Surface and Volume Properties
Accessible surface: 552.333	Positive charged surface: 340.857	Negative charged surface: 211.476	Volume: 291.5
Hydrophobic surface: 438.241	Hydrophilic surface: 114.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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.