MMsINC Database Search


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

MMsINC code: MMs03501212

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(OCC)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3S/c1-3-22-16-8-6-15(7-9-16)12-18(13-19)23(20,21)17-10-4-14(2)5-11-17/h4-12H,3H2,1-2H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3139 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -5.09372	SlogP: 3.7321	Reactive groups: 0

Topological Properties
Globularity: 0.0933333	Sterimol/B1: 2.51893	Sterimol/B2: 3.60853	Sterimol/B3: 4.96931
Sterimol/B4: 7.92676	Sterimol/L: 17.1545

Surface and Volume Properties
Accessible surface: 575.9	Positive charged surface: 326.405	Negative charged surface: 249.495	Volume: 308.875
Hydrophobic surface: 443.889	Hydrophilic surface: 132.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.