MMsINC Database Search


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MMsINC code: MMs00496461

Type: Neutral
Formula: C₁₂H₆F₆O₃S

SMILES:

S(C(F)(F)C(F)C(F)(F)F)C=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C12H6F6O3S/c13-10(11(14,15)16)12(17,18)22-8-7(19)5-3-1-2-4-6(5)21-9(8)20/h1-4,10,19H/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7668 kcal/mol

Physical Properties
Molecular Weight: 344.231 g/mol	logS: -5.66849	SlogP: 5.3183	Reactive groups: 0

Topological Properties
Globularity: 0.0533175	Sterimol/B1: 3.09762	Sterimol/B2: 3.15466	Sterimol/B3: 4.10401
Sterimol/B4: 4.82698	Sterimol/L: 15.0128

Surface and Volume Properties
Accessible surface: 461.441	Positive charged surface: 161.673	Negative charged surface: 299.769	Volume: 236.25
Hydrophobic surface: 196.651	Hydrophilic surface: 264.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.