MMsINC Database Search


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MMsINC code: MMs03302736

Type: Neutral
Formula: C₁₈H₁₂F₆OS

SMILES:

S(\C=C\C(=O)c1ccc(cc1)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C18H12F6OS/c1-11-2-4-12(5-3-11)16(25)6-7-26-15-9-13(17(19,20)21)8-14(10-15)18(22,23)24/h2-10H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3577 kcal/mol

Physical Properties
Molecular Weight: 390.347 g/mol	logS: -7.36512	SlogP: 7.14432	Reactive groups: 1

Topological Properties
Globularity: 0.0499463	Sterimol/B1: 3.81351	Sterimol/B2: 4.12712	Sterimol/B3: 4.96826
Sterimol/B4: 5.05636	Sterimol/L: 17.9489

Surface and Volume Properties
Accessible surface: 609.543	Positive charged surface: 195.495	Negative charged surface: 414.049	Volume: 311.125
Hydrophobic surface: 332.477	Hydrophilic surface: 277.066

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.