MMsINC Database Search


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

MMsINC code: MMs01508627

Type: Neutral
Formula: C₁₈H₁₆FNO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCCC)cc1)\C#N)c1ccc(F)cc1

InChI:

InChI=1/C18H16FNO3S/c1-2-11-23-16-7-3-14(4-8-16)12-18(13-20)24(21,22)17-9-5-15(19)6-10-17/h3-10,12H,2,11H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6363 kcal/mol

Physical Properties
Molecular Weight: 345.394 g/mol	logS: -5.11655	SlogP: 3.95288	Reactive groups: 0

Topological Properties
Globularity: 0.051565	Sterimol/B1: 3.82938	Sterimol/B2: 4.00776	Sterimol/B3: 4.74527
Sterimol/B4: 4.77968	Sterimol/L: 18.6296

Surface and Volume Properties
Accessible surface: 591.922	Positive charged surface: 302.173	Negative charged surface: 289.749	Volume: 311.25
Hydrophobic surface: 456.887	Hydrophilic surface: 135.035

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.