MMsINC Database Search


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MMsINC code: MMs01417344

Type: Neutral
Formula: C₂₁H₁₉F₃O₂S

SMILES:

S(CC1=CC(Oc2c1cc(C(C)C)c(c2)C)=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C21H19F3O2S/c1-12(2)17-10-18-14(8-20(25)26-19(18)7-13(17)3)11-27-16-6-4-5-15(9-16)21(22,23)24/h4-10,12H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.911 kcal/mol

Physical Properties
Molecular Weight: 392.441 g/mol	logS: -8.63116	SlogP: 6.54342	Reactive groups: 0

Topological Properties
Globularity: 0.0988407	Sterimol/B1: 3.51948	Sterimol/B2: 4.16126	Sterimol/B3: 4.57229
Sterimol/B4: 8.27694	Sterimol/L: 16.1104

Surface and Volume Properties
Accessible surface: 616.72	Positive charged surface: 287.648	Negative charged surface: 329.071	Volume: 347.125
Hydrophobic surface: 379.212	Hydrophilic surface: 237.508

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.