MMsINC Database Search


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

MMsINC code: MMs00552073

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S(=O)(=O)(\N=C(/NC(C)C)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18N2O2S/c1-13(2)17-16(14-9-5-3-6-10-14)18-21(19,20)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9151 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.32715	SlogP: 2.8201	Reactive groups: 0

Topological Properties
Globularity: 0.183041	Sterimol/B1: 2.12991	Sterimol/B2: 3.07451	Sterimol/B3: 5.34296
Sterimol/B4: 8.88097	Sterimol/L: 13.5511

Surface and Volume Properties
Accessible surface: 549.574	Positive charged surface: 316.489	Negative charged surface: 233.086	Volume: 288.75
Hydrophobic surface: 462.678	Hydrophilic surface: 86.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.