MMsINC Database Search


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

MMsINC code: MMs02169135

Type: Tautomer
Formula: C₁₂H₉F₃O₂S₂

SMILES:

s1c2scc(c2c(C)c1C(=O)\C=C(/O)\C(F)(F)F)C

InChI:

InChI=1/C12H9F3O2S2/c1-5-4-18-11-9(5)6(2)10(19-11)7(16)3-8(17)12(13,14)15/h3-4,17H,1-2H3/b8-3-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9236 kcal/mol

Physical Properties
Molecular Weight: 306.328 g/mol	logS: -5.34522	SlogP: 5.18644	Reactive groups: 1

Topological Properties
Globularity: 0.0161564	Sterimol/B1: 2.63671	Sterimol/B2: 2.63976	Sterimol/B3: 2.79708
Sterimol/B4: 6.05805	Sterimol/L: 14.269

Surface and Volume Properties
Accessible surface: 469.628	Positive charged surface: 150.816	Negative charged surface: 312.975	Volume: 239.25
Hydrophobic surface: 302.652	Hydrophilic surface: 166.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02169133
MAYBRIDGE-ZINC04338166