MMsINC Database Search


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

MMsINC code: MMs00655797

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S=C(N1CCOCC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H18N2O2S/c1-11(12-5-3-2-4-6-12)15-13(17)14(19)16-7-9-18-10-8-16/h2-6,11H,7-10H2,1H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5012 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.68818	SlogP: 1.6189	Reactive groups: 0

Topological Properties
Globularity: 0.087777	Sterimol/B1: 2.03599	Sterimol/B2: 3.76556	Sterimol/B3: 3.77915
Sterimol/B4: 6.10427	Sterimol/L: 15.3019

Surface and Volume Properties
Accessible surface: 519.783	Positive charged surface: 329.592	Negative charged surface: 190.191	Volume: 270
Hydrophobic surface: 405.317	Hydrophilic surface: 114.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.