MMsINC Database Search


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

MMsINC code: MMs01666737

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NCC=C

InChI:

InChI=1/C18H20N2O3S/c1-3-14-19-18(21)15-10-12-17(13-11-15)24(22,23)20(4-2)16-8-6-5-7-9-16/h3,5-13H,1,4,14H2,2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4156 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.09187	SlogP: 2.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0808596	Sterimol/B1: 2.44728	Sterimol/B2: 2.51138	Sterimol/B3: 5.59258
Sterimol/B4: 6.85872	Sterimol/L: 17.8184

Surface and Volume Properties
Accessible surface: 593.001	Positive charged surface: 325.917	Negative charged surface: 267.084	Volume: 328.125
Hydrophobic surface: 411.949	Hydrophilic surface: 181.052

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.