MMsINC Database Search


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

MMsINC code: MMs03501234

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1OCCC)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO3S/c1-3-12-23-19-7-5-4-6-16(19)13-18(14-20)24(21,22)17-10-8-15(2)9-11-17/h4-11,13H,3,12H2,1-2H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6103 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.29549	SlogP: 4.1222	Reactive groups: 0

Topological Properties
Globularity: 0.134457	Sterimol/B1: 2.40402	Sterimol/B2: 4.3702	Sterimol/B3: 5.49463
Sterimol/B4: 9.09996	Sterimol/L: 14.8914

Surface and Volume Properties
Accessible surface: 603.317	Positive charged surface: 344.143	Negative charged surface: 259.173	Volume: 322.75
Hydrophobic surface: 476.102	Hydrophilic surface: 127.215

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.