MMsINC Database Search


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MMsINC code: MMs02992696

Type: Neutral
Formula: C₁₉H₁₃F₃OS

SMILES:

S(Cc1cc(c2-c1ccccc2)C(=O)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C19H13F3OS/c20-19(21,22)18(23)17-11-13(12-24-14-7-3-1-4-8-14)15-9-5-2-6-10-16(15)17/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.148 kcal/mol

Physical Properties
Molecular Weight: 346.372 g/mol	logS: -7.43996	SlogP: 6.515	Reactive groups: 0

Topological Properties
Globularity: 0.0565151	Sterimol/B1: 3.40687	Sterimol/B2: 4.1128	Sterimol/B3: 5.628
Sterimol/B4: 6.04043	Sterimol/L: 15.4294

Surface and Volume Properties
Accessible surface: 558.272	Positive charged surface: 221.197	Negative charged surface: 325.788	Volume: 301.125
Hydrophobic surface: 395.803	Hydrophilic surface: 162.469

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.