MMsINC Database Search


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

MMsINC code: MMs03642633

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1C(N1CCCC1C(O)=O)c1ncccc1C

InChI:

InChI=1/C16H18N2O2S/c1-11-5-2-8-17-14(11)15(13-7-4-10-21-13)18-9-3-6-12(18)16(19)20/h2,4-5,7-8,10,12,15H,3,6,9H2,1H3,(H,19,20)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0325 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.43437	SlogP: 3.18542	Reactive groups: 0

Topological Properties
Globularity: 0.288819	Sterimol/B1: 2.09762	Sterimol/B2: 5.56874	Sterimol/B3: 5.99144
Sterimol/B4: 6.62697	Sterimol/L: 12.5174

Surface and Volume Properties
Accessible surface: 506.401	Positive charged surface: 320.67	Negative charged surface: 185.731	Volume: 287
Hydrophobic surface: 438.196	Hydrophilic surface: 68.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.