MMsINC Database Search


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

MMsINC code: MMs03317685

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(CCc1nc2c(cc1)cccc2)CC(N)C(O)=O

InChI:

InChI=1/C14H16N2O2S/c15-12(14(17)18)9-19-8-7-11-6-5-10-3-1-2-4-13(10)16-11/h1-6,12H,7-9,15H2,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8299 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.84045	SlogP: 1.92237	Reactive groups: 0

Topological Properties
Globularity: 0.0534852	Sterimol/B1: 3.37557	Sterimol/B2: 3.44497	Sterimol/B3: 3.80057
Sterimol/B4: 5.87609	Sterimol/L: 16.3142

Surface and Volume Properties
Accessible surface: 529.212	Positive charged surface: 317.086	Negative charged surface: 206.59	Volume: 262.25
Hydrophobic surface: 348.163	Hydrophilic surface: 181.049

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.